1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C29H30ClFN8O2 — CID 153292845

About 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292845) has the molecular formula C29H30ClFN8O2 and a molecular weight of 577.06 g/mol. Its IUPAC name is 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292845
• Molecular Formula: C29H30ClFN8O2
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.22
• IUPAC Name: 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(N)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C29H30ClFN8O2/c1-6-22(40)37-12-17(5)38(13-16(37)4)27-19-11-20(30)24(18-9-7-8-10-21(18)31)35-28(19)39(29(41)36-27)25-23(15(2)3)33-14-34-26(25)32/h6-11,14-17H,1,12-13H2,2-5H3,(H2,32,33,34)/t16-,17+/m1/s1
• InChIKey: RKHUSRPVLRLOAX-SJORKVTESA-N
• XLogP: 4.35
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
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 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292845) is 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(N)ncnc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is RKHUSRPVLRLOAX-SJORKVTESA-N. The full InChI is InChI=1S/C29H30ClFN8O2/c1-6-22(40)37-12-17(5)38(13-16(37)4)27-19-11-20(30)24(18-9-7-8-10-21(18)31)35-28(19)39(29(41)36-27)25-23(15(2)3)33-14-34-26(25)32/h6-11,14-17H,1,12-13H2,2-5H3,(H2,32,33,34)/t16-,17+/m1/s1.

What are the key properties of 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?

1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 577.06 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).