1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C21H28N6O2 — CID 110241710

About 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110241710) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 110241710
• Molecular Formula: C21H28N6O2
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23
• IUPAC Name: 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2ncc3c(n2)CCN(C(=O)c2cc(C(C)(C)C)[nH]n2)C3)C1
• InChI: InChI=1S/C21H28N6O2/c1-13(28)26-7-5-14(11-26)19-22-10-15-12-27(8-6-16(15)23-19)20(29)17-9-18(25-24-17)21(2,3)4/h9-10,14H,5-8,11-12H2,1-4H3,(H,24,25)
• InChIKey: SYNYRTPPWCZVCD-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.50
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 110241710) is 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2ncc3c(n2)CCN(C(=O)c2cc(C(C)(C)C)[nH]n2)C3)C1.

What is the InChIKey of 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is SYNYRTPPWCZVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-13(28)26-7-5-14(11-26)19-22-10-15-12-27(8-6-16(15)23-19)20(29)17-9-18(25-24-17)21(2,3)4/h9-10,14H,5-8,11-12H2,1-4H3,(H,24,25).

What are the key properties of 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 396.50 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(5-tert-butyl-1H-pyrazole-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110241710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).