N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

C32H32Cl2N8O4 — CID 135180320

About N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (PubChem CID 135180320) has the molecular formula C32H32Cl2N8O4 and a molecular weight of 663.57 g/mol. Its IUPAC name is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
• PubChem CID: 135180320
• Molecular Formula: C32H32Cl2N8O4
• Molecular Weight: 663.57 g/mol
• Exact Mass: 662.19
• IUPAC Name: N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3cnn(CCOC)c3)c2n1
• InChI: InChI=1S/C32H32Cl2N8O4/c1-6-25(43)38-21-9-7-8-18(2)29(21)40-32-36-16-20-12-22(26-27(33)23(45-4)13-24(46-5)28(26)34)39-31(30(20)41-32)35-14-19-15-37-42(17-19)10-11-44-3/h6-9,12-13,15-17H,1,10-11,14H2,2-5H3,(H,35,39)(H,38,43)(H,36,40,41)
• InChIKey: MRTIDWIFPKRCSM-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 137.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.57
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide (CID 135180320) is N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)nc(NCc3cnn(CCOC)c3)c2n1.

What is the InChIKey of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?

The InChIKey is MRTIDWIFPKRCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N8O4/c1-6-25(43)38-21-9-7-8-18(2)29(21)40-32-36-16-20-12-22(26-27(33)23(45-4)13-24(46-5)28(26)34)39-31(30(20)41-32)35-14-19-15-37-42(17-19)10-11-44-3/h6-9,12-13,15-17H,1,10-11,14H2,2-5H3,(H,35,39)(H,38,43)(H,36,40,41).

What are the key properties of N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide?

N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide has a molecular weight of 663.57 g/mol, XLogP of 6.65, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]-3-methylphenyl]prop-2-enamide is sourced from PubChem (CID 135180320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).