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

C27H29F3N6O — CID 42870833

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

(2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 42870833) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

• Compound Name: (2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
• PubChem CID: 42870833
• Molecular Formula: C27H29F3N6O
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.24
• IUPAC Name: (2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
• SMILES: CCN(C)c1nc(N2CCN(c3ccccc3F)CC2)nc2c1CN(C(=O)c1c(F)cccc1F)CC2
• InChI: InChI=1S/C27H29F3N6O/c1-3-33(2)25-18-17-36(26(37)24-20(29)8-6-9-21(24)30)12-11-22(18)31-27(32-25)35-15-13-34(14-16-35)23-10-5-4-7-19(23)28/h4-10H,3,11-17H2,1-2H3
• InChIKey: CNQWTDPPAJFIOJ-UHFFFAOYSA-N
• XLogP: 3.88
• 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	510.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 42870833) is (2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

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

The canonical SMILES for (2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is CCN(C)c1nc(N2CCN(c3ccccc3F)CC2)nc2c1CN(C(=O)c1c(F)cccc1F)CC2.

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

The InChIKey is CNQWTDPPAJFIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-3-33(2)25-18-17-36(26(37)24-20(29)8-6-9-21(24)30)12-11-22(18)31-27(32-25)35-15-13-34(14-16-35)23-10-5-4-7-19(23)28/h4-10H,3,11-17H2,1-2H3.

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

(2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 510.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-difluorophenyl)-[4-[ethyl(methyl)amino]-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 42870833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).