N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide

C29H25Cl2N7O4 — CID 155295607

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide (PubChem CID 155295607) has the molecular formula C29H25Cl2N7O4 and a molecular weight of 606.47 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
• PubChem CID: 155295607
• Molecular Formula: C29H25Cl2N7O4
• Molecular Weight: 606.47 g/mol
• Exact Mass: 605.13
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cnn(C)c2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C29H25Cl2N7O4/c1-6-23(39)34-20-10-15(17-13-33-37(2)14-17)7-8-19(20)35-29-32-12-16-9-18(28(40)38(3)27(16)36-29)24-25(30)21(41-4)11-22(42-5)26(24)31/h6-14H,1H2,2-5H3,(H,34,39)(H,32,35,36)
• InChIKey: XICMVDIWNBHKFL-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.47
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide (CID 155295607) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnn(C)c2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.

What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?

The InChIKey is XICMVDIWNBHKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N7O4/c1-6-23(39)34-20-10-15(17-13-33-37(2)14-17)7-8-19(20)35-29-32-12-16-9-18(28(40)38(3)27(16)36-29)24-25(30)21(41-4)11-22(42-5)26(24)31/h6-14H,1H2,2-5H3,(H,34,39)(H,32,35,36).

What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide has a molecular weight of 606.47 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 155295607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).