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

C23H26Cl2N8O2 — CID 153292794

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

1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292794) has the molecular formula C23H26Cl2N8O2 and a molecular weight of 517.42 g/mol. Its IUPAC name is 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 153292794
• Molecular Formula: C23H26Cl2N8O2
• Molecular Weight: 517.42 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]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(Cl)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C23H26Cl2N8O2/c1-6-16(34)31-8-13(5)32(9-12(31)4)21-14-7-15(24)19(25)29-22(14)33(23(35)30-21)18-17(11(2)3)27-10-28-20(18)26/h6-7,10-13H,1,8-9H2,2-5H3,(H2,26,27,28)/t12-,13+/m1/s1
• InChIKey: YSHPWKWTMHRLHS-OLZOCXBDSA-N
• XLogP: 3.19
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 153292794) is 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]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(Cl)c(Cl)cc23)C[C@H]1C.

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

The InChIKey is YSHPWKWTMHRLHS-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H26Cl2N8O2/c1-6-16(34)31-8-13(5)32(9-12(31)4)21-14-7-15(24)19(25)29-22(14)33(23(35)30-21)18-17(11(2)3)27-10-28-20(18)26/h6-7,10-13H,1,8-9H2,2-5H3,(H2,26,27,28)/t12-,13+/m1/s1.

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

1-(4-amino-6-propan-2-ylpyrimidin-5-yl)-6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 517.42 g/mol, XLogP of 3.19, 4 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)-6,7-dichloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).