1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one

C21H22F3N5O3 — CID 66969236

About 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one

1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one (PubChem CID 66969236) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
• PubChem CID: 66969236
• Molecular Formula: C21H22F3N5O3
• Molecular Weight: 449.43 g/mol
• Exact Mass: 449.17
• IUPAC Name: 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one
• SMILES: CC1=CC(=O)N(C[C@H](N)CC(=O)N2CCc3c(nc(-c4ccoc4)nc3C(F)(F)F)C2)C1
• InChI: InChI=1S/C21H22F3N5O3/c1-12-6-17(30)29(8-12)9-14(25)7-18(31)28-4-2-15-16(10-28)26-20(13-3-5-32-11-13)27-19(15)21(22,23)24/h3,5-6,11,14H,2,4,7-10,25H2,1H3/t14-/m1/s1
• InChIKey: PUUBQDTVNQNIQL-CQSZACIVSA-N
• XLogP: 2.15
• TPSA: 105.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.43
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?

The IUPAC name of 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one (CID 66969236) is 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one.

What is the SMILES notation for 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?

The canonical SMILES for 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one is CC1=CC(=O)N(C[C@H](N)CC(=O)N2CCc3c(nc(-c4ccoc4)nc3C(F)(F)F)C2)C1.

What is the InChIKey of 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?

The InChIKey is PUUBQDTVNQNIQL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-6-17(30)29(8-12)9-14(25)7-18(31)28-4-2-15-16(10-28)26-20(13-3-5-32-11-13)27-19(15)21(22,23)24/h3,5-6,11,14H,2,4,7-10,25H2,1H3/t14-/m1/s1.

What are the key properties of 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one?

1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one has a molecular weight of 449.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-amino-4-[2-(furan-3-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 66969236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).