7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one

C32H36F2N8O2 — CID 138461159

About 7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one

7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one (PubChem CID 138461159) has the molecular formula C32H36F2N8O2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 138461159
• Molecular Formula: C32H36F2N8O2
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.29
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(N)cccc4F)c(F)cc23)CC1C
• InChI: InChI=1S/C32H36F2N8O2/c1-8-24(43)40-13-19(7)41(14-18(40)6)30-20-12-22(34)28(25-21(33)10-9-11-23(25)35)38-31(20)42(32(44)39-30)29-26(16(2)3)36-15-37-27(29)17(4)5/h8-12,15-19H,1,13-14,35H2,2-7H3
• InChIKey: NNZZUUORSMCTEJ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 123.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	4.96
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)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one (CID 138461159) is 7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(N)cccc4F)c(F)cc23)CC1C.

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

The InChIKey is NNZZUUORSMCTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N8O2/c1-8-24(43)40-13-19(7)41(14-18(40)6)30-20-12-22(34)28(25-21(33)10-9-11-23(25)35)38-31(20)42(32(44)39-30)29-26(16(2)3)36-15-37-27(29)17(4)5/h8-12,15-19H,1,13-14,35H2,2-7H3.

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

7-(2-amino-6-fluorophenyl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 602.69 g/mol, XLogP of 4.96, 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)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 138461159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).