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

C31H32FN9O2 — CID 156551956

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

7-(3-amino-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 156551956) has the molecular formula C31H32FN9O2 and a molecular weight of 581.66 g/mol. Its IUPAC name is 7-(3-amino-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(3-amino-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 156551956
• Molecular Formula: C31H32FN9O2
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.27
• IUPAC Name: 7-(3-amino-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc3C(C)C)c3nc(-c4cccc5[nH]nc(N)c45)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H32FN9O2/c1-6-23(42)39-12-13-40(18(5)15-39)29-20-14-21(32)26(19-8-7-9-22-24(19)28(33)38-37-22)35-30(20)41(31(43)36-29)27-17(4)10-11-34-25(27)16(2)3/h6-11,14,16,18H,1,12-13,15H2,2-5H3,(H3,33,37,38)/t18-/m0/s1
• InChIKey: WQMJMJPJEXCCQA-SFHVURJKSA-N
• XLogP: 4.10
• TPSA: 138.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-(3-amino-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 156551956) is 7-(3-amino-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(3-amino-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc3C(C)C)c3nc(-c4cccc5[nH]nc(N)c45)c(F)cc23)[C@@H](C)C1.

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

The InChIKey is WQMJMJPJEXCCQA-SFHVURJKSA-N. The full InChI is InChI=1S/C31H32FN9O2/c1-6-23(42)39-12-13-40(18(5)15-39)29-20-14-21(32)26(19-8-7-9-22-24(19)28(33)38-37-22)35-30(20)41(31(43)36-29)27-17(4)10-11-34-25(27)16(2)3/h6-11,14,16,18H,1,12-13,15H2,2-5H3,(H3,33,37,38)/t18-/m0/s1.

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

7-(3-amino-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 581.66 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156551956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).