(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide

C57H63F2N17O6 — CID 167067985

About (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide (PubChem CID 167067985) has the molecular formula C57H63F2N17O6 and a molecular weight of 1120.24 g/mol. Its IUPAC name is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide
• PubChem CID: 167067985
• Molecular Formula: C57H63F2N17O6
• Molecular Weight: 1120.24 g/mol
• Exact Mass: 1119.51
• IUPAC Name: (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n4c5c(cc(F)cc53)CCC4)n2)c(OC/C=C\C(=O)Nc2cc(Nc3nccc(-n4c(=O)n5c6c(cc(F)cc64)CCC5)n3)c(OC)nc2N(C)CCN(C)C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C57H63F2N17O6/c1-9-48(77)62-38-31-39(64-54-60-18-16-46(66-54)75-43-29-36(58)27-34-13-10-20-73(50(34)43)56(75)79)45(33-42(38)71(6)24-22-69(2)3)82-26-12-15-49(78)63-40-32-41(53(81-8)68-52(40)72(7)25-23-70(4)5)65-55-61-19-17-47(67-55)76-44-30-37(59)28-35-14-11-21-74(51(35)44)57(76)80/h9,12,15-19,27-33H,1,10-11,13-14,20-26H2,2-8H3,(H,62,77)(H,63,78)(H,60,64,66)(H,61,65,67)/b15-12-
• InChIKey: SMGVRAMLINHKAP-QINSGFPZSA-N
• XLogP: 6.23
• TPSA: 231.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.24
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide?

The IUPAC name of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide (CID 167067985) is (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide.

What is the SMILES notation for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide?

The canonical SMILES for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n4c5c(cc(F)cc53)CCC4)n2)c(OC/C=C\C(=O)Nc2cc(Nc3nccc(-n4c(=O)n5c6c(cc(F)cc64)CCC5)n3)c(OC)nc2N(C)CCN(C)C)cc1N(C)CCN(C)C.

What is the InChIKey of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide?

The InChIKey is SMGVRAMLINHKAP-QINSGFPZSA-N. The full InChI is InChI=1S/C57H63F2N17O6/c1-9-48(77)62-38-31-39(64-54-60-18-16-46(66-54)75-43-29-36(58)27-34-13-10-20-73(50(34)43)56(75)79)45(33-42(38)71(6)24-22-69(2)3)82-26-12-15-49(78)63-40-32-41(53(81-8)68-52(40)72(7)25-23-70(4)5)65-55-61-19-17-47(67-55)76-44-30-37(59)28-35-14-11-21-74(51(35)44)57(76)80/h9,12,15-19,27-33H,1,10-11,13-14,20-26H2,2-8H3,(H,62,77)(H,63,78)(H,60,64,66)(H,61,65,67)/b15-12-.

What are the key properties of (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide?

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide has a molecular weight of 1120.24 g/mol, XLogP of 6.23, 22 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-6-methoxy-3-pyridinyl]-4-[5-[2-(dimethylamino)ethyl-methylamino]-2-[[4-(6-fluoro-2-oxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)pyrimidin-2-yl]amino]-4-(prop-2-enoylamino)phenoxy]but-2-enamide is sourced from PubChem (CID 167067985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).