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

C29H30ClFN8O2 — CID 142543073

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

7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-6-propylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 142543073) has the molecular formula C29H30ClFN8O2 and a molecular weight of 577.06 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-6-propylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-6-propylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 142543073
• Molecular Formula: C29H30ClFN8O2
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.22
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-6-propylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ncnc3CCC)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C29H30ClFN8O2/c1-5-8-22-26(17(4)33-15-34-22)39-28-18(13-19(30)25(35-28)24-20(31)9-7-10-21(24)32)27(36-29(39)41)37-11-12-38(16(3)14-37)23(40)6-2/h6-7,9-10,13,15-16H,2,5,8,11-12,14,32H2,1,3-4H3/t16-/m0/s1
• InChIKey: KIAAJRRIFMIBIA-INIZCTEOSA-N
• XLogP: 4.10
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-6-propylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-6-propylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one (CID 142543073) is 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-6-propylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-6-propylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ncnc3CCC)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@@H]1C.

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

The InChIKey is KIAAJRRIFMIBIA-INIZCTEOSA-N. The full InChI is InChI=1S/C29H30ClFN8O2/c1-5-8-22-26(17(4)33-15-34-22)39-28-18(13-19(30)25(35-28)24-20(31)9-7-10-21(24)32)27(36-29(39)41)37-11-12-38(16(3)14-37)23(40)6-2/h6-7,9-10,13,15-16H,2,5,8,11-12,14,32H2,1,3-4H3/t16-/m0/s1.

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

7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-6-propylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 577.06 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-6-propylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 142543073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).