3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile

C24H24F3N7O2 — CID 171362570

About 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile

3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 171362570) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile
• PubChem CID: 171362570
• Molecular Formula: C24H24F3N7O2
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.19
• IUPAC Name: 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCN(C(=O)CC#N)CC3)c(=O)cc2n1
• InChI: InChI=1S/C24H24F3N7O2/c1-14(16-4-3-5-17(22(16)25)23(26)27)29-24-18-13-34(21(36)12-19(18)30-15(2)31-24)33-10-8-32(9-11-33)20(35)6-7-28/h3-5,12-14,23H,6,8-11H2,1-2H3,(H,29,30,31)/t14-/m1/s1
• InChIKey: BDJNNDYHRTYKKJ-CQSZACIVSA-N
• XLogP: 3.04
• TPSA: 107.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile (CID 171362570) is 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCN(C(=O)CC#N)CC3)c(=O)cc2n1.

What is the InChIKey of 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile?

The InChIKey is BDJNNDYHRTYKKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-14(16-4-3-5-17(22(16)25)23(26)27)29-24-18-13-34(21(36)12-19(18)30-15(2)31-24)33-10-8-32(9-11-33)20(35)6-7-28/h3-5,12-14,23H,6,8-11H2,1-2H3,(H,29,30,31)/t14-/m1/s1.

What are the key properties of 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile?

3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 499.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxopyrido[4,3-d]pyrimidin-6-yl]piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 171362570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).