N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C96H112F2N22O9 — CID 118514945

About N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118514945) has the molecular formula C96H112F2N22O9 and a molecular weight of 1756.09 g/mol. Its IUPAC name is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 118514945
• Molecular Formula: C96H112F2N22O9
• Molecular Weight: 1756.09 g/mol
• Exact Mass: 1754.90
• IUPAC Name: N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(CO)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(OC(F)F)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CCCC4=O)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C34H40N8O3.C31H35F2N7O3.C31H37N7O3/c1-6-29(43)36-25-20-26(28(45-5)21-27(25)40(4)19-18-39(2)3)38-34-35-15-14-24(37-34)31-23-12-7-10-22-11-8-17-42(32(22)23)33(31)41-16-9-13-30(41)44;1-6-27(41)35-22-15-23(25(42-5)16-24(22)39(4)14-13-38(2)3)36-31-34-17-26(43-30(32)33)28(37-31)21-18-40-12-8-10-19-9-7-11-20(21)29(19)40;1-6-28(40)33-24-15-25(27(41-5)16-26(24)37(4)14-13-36(2)3)34-31-32-17-21(19-39)29(35-31)23-18-38-12-8-10-20-9-7-11-22(23)30(20)38/h6-7,10,12,14-15,20-21H,1,8-9,11,13,16-19H2,2-5H3,(H,36,43)(H,35,37,38);6-7,9,11,15-18,30H,1,8,10,12-14H2,2-5H3,(H,35,41)(H,34,36,37);6-7,9,11,15-18,39H,1,8,10,12-14,19H2,2-5H3,(H,33,40)(H,32,34,35)
• InChIKey: DGRMRPDXDDXURJ-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 312.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1756.09
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

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-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118514945) is N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(CO)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(OC(F)F)c(-c3cn4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2nccc(-c3c(N4CCCC4=O)n4c5c(cccc35)CCC4)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is DGRMRPDXDDXURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O3.C31H35F2N7O3.C31H37N7O3/c1-6-29(43)36-25-20-26(28(45-5)21-27(25)40(4)19-18-39(2)3)38-34-35-15-14-24(37-34)31-23-12-7-10-22-11-8-17-42(32(22)23)33(31)41-16-9-13-30(41)44;1-6-27(41)35-22-15-23(25(42-5)16-24(22)39(4)14-13-38(2)3)36-31-34-17-26(43-30(32)33)28(37-31)21-18-40-12-8-10-19-9-7-11-20(21)29(19)40;1-6-28(40)33-24-15-25(27(41-5)16-26(24)37(4)14-13-36(2)3)34-31-32-17-21(19-39)29(35-31)23-18-38-12-8-10-20-9-7-11-22(23)30(20)38/h6-7,10,12,14-15,20-21H,1,8-9,11,13,16-19H2,2-5H3,(H,36,43)(H,35,37,38);6-7,9,11,15-18,30H,1,8,10,12-14H2,2-5H3,(H,35,41)(H,34,36,37);6-7,9,11,15-18,39H,1,8,10,12-14,19H2,2-5H3,(H,33,40)(H,32,34,35).

What are the key properties of N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1756.09 g/mol, XLogP of 14.98, 34 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(hydroxymethyl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[2-(2-oxopyrrolidin-1-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118514945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).