(2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C28H32F2N6O — CID 46050705

About (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 46050705) has the molecular formula C28H32F2N6O and a molecular weight of 506.60 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
• PubChem CID: 46050705
• Molecular Formula: C28H32F2N6O
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.26
• IUPAC Name: (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
• SMILES: CC(C)N(C)c1nc(N2CCN(c3ccccc3)CC2)nc2c1CN(C(=O)c1ccc(F)cc1F)CC2
• InChI: InChI=1S/C28H32F2N6O/c1-19(2)33(3)26-23-18-36(27(37)22-10-9-20(29)17-24(22)30)12-11-25(23)31-28(32-26)35-15-13-34(14-16-35)21-7-5-4-6-8-21/h4-10,17,19H,11-16,18H2,1-3H3
• InChIKey: QQCDQYQVHXMDSW-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 55.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The IUPAC name of (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 46050705) is (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

What is the SMILES notation for (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The canonical SMILES for (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CC(C)N(C)c1nc(N2CCN(c3ccccc3)CC2)nc2c1CN(C(=O)c1ccc(F)cc1F)CC2.

What is the InChIKey of (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

The InChIKey is QQCDQYQVHXMDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O/c1-19(2)33(3)26-23-18-36(27(37)22-10-9-20(29)17-24(22)30)12-11-25(23)31-28(32-26)35-15-13-34(14-16-35)21-7-5-4-6-8-21/h4-10,17,19H,11-16,18H2,1-3H3.

What are the key properties of (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?

(2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 506.60 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl)-[4-[methyl(propan-2-yl)amino]-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 46050705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).