1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C21H28N6O — CID 56893291

About 1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56893291) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• PubChem CID: 56893291
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: 1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• SMILES: CCN1CCC[C@H]1CNc1nc(-c2ccccn2)nc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C21H28N6O/c1-3-26-11-6-7-16(26)13-23-20-17-9-12-27(15(2)28)14-19(17)24-21(25-20)18-8-4-5-10-22-18/h4-5,8,10,16H,3,6-7,9,11-14H2,1-2H3,(H,23,24,25)/t16-/m0/s1
• InChIKey: XBTGOTSWCRZNSX-INIZCTEOSA-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-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?

The IUPAC name of 1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56893291) is 1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

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

The canonical SMILES for 1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CCN1CCC[C@H]1CNc1nc(-c2ccccn2)nc2c1CCN(C(C)=O)C2.

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

The InChIKey is XBTGOTSWCRZNSX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O/c1-3-26-11-6-7-16(26)13-23-20-17-9-12-27(15(2)28)14-19(17)24-21(25-20)18-8-4-5-10-22-18/h4-5,8,10,16H,3,6-7,9,11-14H2,1-2H3,(H,23,24,25)/t16-/m0/s1.

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

1-[4-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-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-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56893291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).