1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C30H31ClFN7O2 — CID 146235391

About 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235391) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235391
• Molecular Formula: C30H31ClFN7O2
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.22
• IUPAC Name: 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C30H31ClFN7O2/c1-6-24(40)37-11-12-38(18(5)15-37)28-20-14-21(31)26(19-9-7-8-10-22(19)32)35-29(20)39(30(41)36-28)27-17(4)13-23(33)34-25(27)16(2)3/h6-10,13-14,16,18H,1,11-12,15H2,2-5H3,(H2,33,34)/t18-/m0/s1
• InChIKey: UMDRJODKNBYNHC-SFHVURJKSA-N
• XLogP: 4.87
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.08
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235391) is 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(N)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is UMDRJODKNBYNHC-SFHVURJKSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-6-24(40)37-11-12-38(18(5)15-37)28-20-14-21(31)26(19-9-7-8-10-22(19)32)35-29(20)39(30(41)36-28)27-17(4)13-23(33)34-25(27)16(2)3/h6-10,13-14,16,18H,1,11-12,15H2,2-5H3,(H2,33,34)/t18-/m0/s1.

What are the key properties of 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 576.08 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-amino-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).