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

C27H28ClFN8O4 — CID 155295615

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

N-[(3S,4R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 155295615) has the molecular formula C27H28ClFN8O4 and a molecular weight of 583.02 g/mol. Its IUPAC name is N-[(3S,4R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 155295615
• Molecular Formula: C27H28ClFN8O4
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.19
• IUPAC Name: N-[(3S,4R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CN(c2ccn(C)n2)C[C@H]1Nc1ncc2cc(-c3c(F)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
• InChI: InChI=1S/C27H28ClFN8O4/c1-6-21(38)31-16-12-37(20-7-8-35(2)34-20)13-17(16)32-27-30-11-14-9-15(26(39)36(3)25(14)33-27)22-23(28)18(40-4)10-19(41-5)24(22)29/h6-11,16-17H,1,12-13H2,2-5H3,(H,31,38)(H,30,32,33)/t16-,17+/m0/s1
• InChIKey: JHBVSBKMECIBSL-DLBZAZTESA-N
• XLogP: 2.51
• TPSA: 128.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.02
LogP ≤ 5	2.51
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-[(3S,4R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[(3S,4R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide (CID 155295615) is N-[(3S,4R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide.

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

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

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

The InChIKey is JHBVSBKMECIBSL-DLBZAZTESA-N. The full InChI is InChI=1S/C27H28ClFN8O4/c1-6-21(38)31-16-12-37(20-7-8-35(2)34-20)13-17(16)32-27-30-11-14-9-15(26(39)36(3)25(14)33-27)22-23(28)18(40-4)10-19(41-5)24(22)29/h6-11,16-17H,1,12-13H2,2-5H3,(H,31,38)(H,30,32,33)/t16-,17+/m0/s1.

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

N-[(3S,4R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 583.02 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-[[6-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-1-(1-methylpyrazol-3-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 155295615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).