N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide

C29H31Cl2N7O4 — CID 142381122

About N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide

N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide (PubChem CID 142381122) has the molecular formula C29H31Cl2N7O4 and a molecular weight of 612.52 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide
• PubChem CID: 142381122
• Molecular Formula: C29H31Cl2N7O4
• Molecular Weight: 612.52 g/mol
• Exact Mass: 611.18
• IUPAC Name: N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(NCCNC)cc(C)c1Nc1cc2c(=O)n(C)c(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1
• InChI: InChI=1S/C29H31Cl2N7O4/c1-7-23(39)35-18-11-16(33-9-8-32-3)10-15(2)27(18)37-22-12-17-19(14-34-22)36-28(38(4)29(17)40)24-25(30)20(41-5)13-21(42-6)26(24)31/h7,10-14,32-33H,1,8-9H2,2-6H3,(H,34,37)(H,35,39)
• InChIKey: MYXXGPBVYBCTHC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 131.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide (CID 142381122) is N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(NCCNC)cc(C)c1Nc1cc2c(=O)n(C)c(-c3c(Cl)c(OC)cc(OC)c3Cl)nc2cn1.

What is the InChIKey of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide?

The InChIKey is MYXXGPBVYBCTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N7O4/c1-7-23(39)35-18-11-16(33-9-8-32-3)10-15(2)27(18)37-22-12-17-19(14-34-22)36-28(38(4)29(17)40)24-25(30)20(41-5)13-21(42-6)26(24)31/h7,10-14,32-33H,1,8-9H2,2-6H3,(H,34,37)(H,35,39).

What are the key properties of N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide?

N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide has a molecular weight of 612.52 g/mol, XLogP of 5.13, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-3-methyl-4-oxopyrido[3,4-d]pyrimidin-6-yl]amino]-3-methyl-5-[2-(methylamino)ethylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 142381122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).