2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide

C24H25FN8O2 — CID 122500469

About 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide

2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 122500469) has the molecular formula C24H25FN8O2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide
• PubChem CID: 122500469
• Molecular Formula: C24H25FN8O2
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.21
• IUPAC Name: 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide
• SMILES: CC(C)(O)CNC(=O)c1cnc(Nc2ncnc3c2CCN(c2ccc(C#N)c(CF)c2)C3)nc1
• InChI: InChI=1S/C24H25FN8O2/c1-24(2,35)13-29-22(34)17-10-27-23(28-11-17)32-21-19-5-6-33(12-20(19)30-14-31-21)18-4-3-15(9-26)16(7-18)8-25/h3-4,7,10-11,14,35H,5-6,8,12-13H2,1-2H3,(H,29,34)(H,27,28,30,31,32)
• InChIKey: AHCHBVSJIAHEAR-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 139.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide (CID 122500469) is 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide is CC(C)(O)CNC(=O)c1cnc(Nc2ncnc3c2CCN(c2ccc(C#N)c(CF)c2)C3)nc1.

What is the InChIKey of 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide?

The InChIKey is AHCHBVSJIAHEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O2/c1-24(2,35)13-29-22(34)17-10-27-23(28-11-17)32-21-19-5-6-33(12-20(19)30-14-31-21)18-4-3-15(9-26)16(7-18)8-25/h3-4,7,10-11,14,35H,5-6,8,12-13H2,1-2H3,(H,29,34)(H,27,28,30,31,32).

What are the key properties of 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide?

2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 476.52 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[4-cyano-3-(fluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 122500469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).