N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C122H140ClF4N29O13 — CID 158038389

About N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 158038389) has the molecular formula C122H140ClF4N29O13 and a molecular weight of 2332.10 g/mol. Its IUPAC name is N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 158038389
• Molecular Formula: C122H140ClF4N29O13
• Molecular Weight: 2332.10 g/mol
• Exact Mass: 2330.08
• IUPAC Name: N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5c(OC)cccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5cc(Cl)ccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5ccccc35)C(C)(C)COC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5ncccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C32H38FN7O3.C31H36FN7O4.C30H33ClFN7O3.C29H33FN8O3/c1-8-28(41)35-22-15-23(27(42-7)16-25(22)39(6)14-13-38(4)5)36-31-34-17-21(33)30(37-31)29-20-11-9-10-12-24(20)40-26(29)18-43-19-32(40,2)3;1-7-27(40)34-21-15-22(26(42-6)16-23(21)38(4)12-11-37(2)3)35-31-33-17-20(32)29(36-31)28-19-9-8-10-25(41-5)30(19)39-13-14-43-18-24(28)39;1-6-27(40)34-21-14-22(26(41-5)15-24(21)38(4)10-9-37(2)3)35-30-33-16-20(32)29(36-30)28-19-8-7-18(31)13-23(19)39-11-12-42-17-25(28)39;1-6-25(39)33-20-14-21(24(40-5)15-22(20)37(4)11-10-36(2)3)34-29-32-16-19(30)27(35-29)26-18-8-7-9-31-28(18)38-12-13-41-17-23(26)38/h8-12,15-17H,1,13-14,18-19H2,2-7H3,(H,35,41)(H,34,36,37);7-10,15-17H,1,11-14,18H2,2-6H3,(H,34,40)(H,33,35,36);6-8,13-16H,1,9-12,17H2,2-5H3,(H,34,40)(H,33,35,36);6-9,14-16H,1,10-13,17H2,2-5H3,(H,33,39)(H,32,34,35)
• InChIKey: FIAWQKQFENCIQM-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 409.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 41
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2332.10
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 158038389) is N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5c(OC)cccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5cc(Cl)ccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5ccccc35)C(C)(C)COC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5ncccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is FIAWQKQFENCIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O3.C31H36FN7O4.C30H33ClFN7O3.C29H33FN8O3/c1-8-28(41)35-22-15-23(27(42-7)16-25(22)39(6)14-13-38(4)5)36-31-34-17-21(33)30(37-31)29-20-11-9-10-12-24(20)40-26(29)18-43-19-32(40,2)3;1-7-27(40)34-21-15-22(26(42-6)16-23(21)38(4)12-11-37(2)3)35-31-33-17-20(32)29(36-31)28-19-9-8-10-25(41-5)30(19)39-13-14-43-18-24(28)39;1-6-27(40)34-21-14-22(26(41-5)15-24(21)38(4)10-9-37(2)3)35-30-33-16-20(32)29(36-30)28-19-8-7-18(31)13-23(19)39-11-12-42-17-25(28)39;1-6-25(39)33-20-14-21(24(40-5)15-22(20)37(4)11-10-36(2)3)34-29-32-16-19(30)27(35-29)26-18-8-7-9-31-28(18)38-12-13-41-17-23(26)38/h8-12,15-17H,1,13-14,18-19H2,2-7H3,(H,35,41)(H,34,36,37);7-10,15-17H,1,11-14,18H2,2-6H3,(H,34,40)(H,33,35,36);6-8,13-16H,1,9-12,17H2,2-5H3,(H,34,40)(H,33,35,36);6-9,14-16H,1,10-13,17H2,2-5H3,(H,33,39)(H,32,34,35).

What are the key properties of N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 2332.10 g/mol, XLogP of 19.36, 41 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(6-methoxy-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 158038389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).