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

C31H34Cl2N8O4 — CID 129167694

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

N-[(3R,4S)-1-(1-cyclopentylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 129167694) has the molecular formula C31H34Cl2N8O4 and a molecular weight of 653.57 g/mol. Its IUPAC name is N-[(3R,4S)-1-(1-cyclopentylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-1-(1-cyclopentylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 129167694
• Molecular Formula: C31H34Cl2N8O4
• Molecular Weight: 653.57 g/mol
• Exact Mass: 652.21
• IUPAC Name: N-[(3R,4S)-1-(1-cyclopentylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CN(c2ccn(C3CCCC3)n2)C[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C31H34Cl2N8O4/c1-5-25(42)35-20-15-40(24-10-11-41(38-24)18-8-6-7-9-18)16-21(20)36-31-34-14-17-12-19(30(43)39(2)29(17)37-31)26-27(32)22(44-3)13-23(45-4)28(26)33/h5,10-14,18,20-21H,1,6-9,15-16H2,2-4H3,(H,35,42)(H,34,36,37)/t20-,21+/m1/s1
• InChIKey: ZJOGIGXWDCUSDZ-RTWAWAEBSA-N
• XLogP: 4.60
• TPSA: 128.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.57
LogP ≤ 5	4.60
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-[(3R,4S)-1-(1-cyclopentylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3R,4S)-1-(1-cyclopentylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide (CID 129167694) is N-[(3R,4S)-1-(1-cyclopentylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3R,4S)-1-(1-cyclopentylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CN(c2ccn(C3CCCC3)n2)C[C@@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1.

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

The InChIKey is ZJOGIGXWDCUSDZ-RTWAWAEBSA-N. The full InChI is InChI=1S/C31H34Cl2N8O4/c1-5-25(42)35-20-15-40(24-10-11-41(38-24)18-8-6-7-9-18)16-21(20)36-31-34-14-17-12-19(30(43)39(2)29(17)37-31)26-27(32)22(44-3)13-23(45-4)28(26)33/h5,10-14,18,20-21H,1,6-9,15-16H2,2-4H3,(H,35,42)(H,34,36,37)/t20-,21+/m1/s1.

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

N-[(3R,4S)-1-(1-cyclopentylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 653.57 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-1-(1-cyclopentylpyrazol-3-yl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 129167694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).