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

C32H30Cl2N8O4 — CID 139320355

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

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-phenylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 139320355) has the molecular formula C32H30Cl2N8O4 and a molecular weight of 661.55 g/mol. Its IUPAC name is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-phenylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-phenylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 139320355
• Molecular Formula: C32H30Cl2N8O4
• Molecular Weight: 661.55 g/mol
• Exact Mass: 660.18
• IUPAC Name: N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-phenylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CN(c2ccn(-c3ccccc3)n2)CC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C32H30Cl2N8O4/c1-5-26(43)36-21-16-41(25-11-12-42(39-25)19-9-7-6-8-10-19)17-22(21)37-32-35-15-18-13-20(31(44)40(2)30(18)38-32)27-28(33)23(45-3)14-24(46-4)29(27)34/h5-15,21-22H,1,16-17H2,2-4H3,(H,36,43)(H,35,37,38)
• InChIKey: NGEQRRRJAMJASV-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 128.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.55
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
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-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-phenylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-phenylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide (CID 139320355) is N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-phenylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-phenylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(c2ccn(-c3ccccc3)n2)CC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.

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

The InChIKey is NGEQRRRJAMJASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N8O4/c1-5-26(43)36-21-16-41(25-11-12-42(39-25)19-9-7-6-8-10-19)17-22(21)37-32-35-15-18-13-20(31(44)40(2)30(18)38-32)27-28(33)23(45-3)14-24(46-4)29(27)34/h5-15,21-22H,1,16-17H2,2-4H3,(H,36,43)(H,35,37,38).

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

N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-phenylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 661.55 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-phenylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 139320355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).