1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C21H28N6O — CID 95527592

About 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 95527592) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• PubChem CID: 95527592
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• SMILES: CC(=O)N1CCc2c(nc(-c3cccnc3)nc2NCC[C@H]2CCCN2C)C1
• InChI: InChI=1S/C21H28N6O/c1-15(28)27-12-8-18-19(14-27)24-20(16-5-3-9-22-13-16)25-21(18)23-10-7-17-6-4-11-26(17)2/h3,5,9,13,17H,4,6-8,10-12,14H2,1-2H3,(H,23,24,25)/t17-/m1/s1
• InChIKey: FMHSBZBLGQEQBY-QGZVFWFLSA-N
• XLogP: 2.34
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?

The IUPAC name of 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 95527592) is 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?

The canonical SMILES for 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(-c3cccnc3)nc2NCC[C@H]2CCCN2C)C1.

What is the InChIKey of 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?

The InChIKey is FMHSBZBLGQEQBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N6O/c1-15(28)27-12-8-18-19(14-27)24-20(16-5-3-9-22-13-16)25-21(18)23-10-7-17-6-4-11-26(17)2/h3,5,9,13,17H,4,6-8,10-12,14H2,1-2H3,(H,23,24,25)/t17-/m1/s1.

What are the key properties of 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?

1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 380.50 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 95527592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).