N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine

C33H32N8O — CID 163368344

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine (PubChem CID 163368344) has the molecular formula C33H32N8O and a molecular weight of 556.67 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
• PubChem CID: 163368344
• Molecular Formula: C33H32N8O
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine
• SMILES: c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(-c3ccc(N4CC5CC(C4)N5Cc4ccc5c(c4)CCO5)nc3)nc2c1
• InChI: InChI=1S/C33H32N8O/c1-2-4-27-26(3-1)33(36-30-15-28(38-39-30)21-6-7-21)37-32(35-27)23-8-10-31(34-16-23)40-18-24-14-25(19-40)41(24)17-20-5-9-29-22(13-20)11-12-42-29/h1-5,8-10,13,15-16,21,24-25H,6-7,11-12,14,17-19H2,(H2,35,36,37,38,39)
• InChIKey: PLQZCDPJKBDCEW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine (CID 163368344) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine.

What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine is c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(-c3ccc(N4CC5CC(C4)N5Cc4ccc5c(c4)CCO5)nc3)nc2c1.

What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

The InChIKey is PLQZCDPJKBDCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O/c1-2-4-27-26(3-1)33(36-30-15-28(38-39-30)21-6-7-21)37-32(35-27)23-8-10-31(34-16-23)40-18-24-14-25(19-40)41(24)17-20-5-9-29-22(13-20)11-12-42-29/h1-5,8-10,13,15-16,21,24-25H,6-7,11-12,14,17-19H2,(H2,35,36,37,38,39).

What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine?

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine has a molecular weight of 556.67 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[6-[6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 163368344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).