1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

C24H31N5O3 — CID 92622929

About 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 92622929) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• PubChem CID: 92622929
• Molecular Formula: C24H31N5O3
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.24
• IUPAC Name: 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
• SMILES: CNc1nc([C@H]2CCCN2C(=O)CCc2ccccc2OC)nc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C24H31N5O3/c1-16(30)28-14-12-18-19(15-28)26-24(27-23(18)25-2)20-8-6-13-29(20)22(31)11-10-17-7-4-5-9-21(17)32-3/h4-5,7,9,20H,6,8,10-15H2,1-3H3,(H,25,26,27)/t20-/m1/s1
• InChIKey: VDUUSYHIVBFJPE-HXUWFJFHSA-N
• XLogP: 2.73
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?

The IUPAC name of 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (CID 92622929) is 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

What is the SMILES notation for 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?

The canonical SMILES for 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is CNc1nc([C@H]2CCCN2C(=O)CCc2ccccc2OC)nc2c1CCN(C(C)=O)C2.

What is the InChIKey of 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?

The InChIKey is VDUUSYHIVBFJPE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16(30)28-14-12-18-19(15-28)26-24(27-23(18)25-2)20-8-6-13-29(20)22(31)11-10-17-7-4-5-9-21(17)32-3/h4-5,7,9,20H,6,8,10-15H2,1-3H3,(H,25,26,27)/t20-/m1/s1.

What are the key properties of 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?

1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 437.54 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 92622929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).