1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one

C30H32N6O4 — CID 91161675

About 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one

1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one (PubChem CID 91161675) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one
• PubChem CID: 91161675
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one
• SMILES: CCC(O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccc6c(c5)CCO6)nc4)cnn3c(N)c2C(C)=O)CC1
• InChI: InChI=1S/C30H32N6O4/c1-3-24(38)30(39)35-11-8-18(9-12-35)27-26(17(2)37)28(31)36-29(34-27)22(16-33-36)21-4-6-23(32-15-21)19-5-7-25-20(14-19)10-13-40-25/h4-7,14-16,18,24,38H,3,8-13,31H2,1-2H3
• InChIKey: PBGQGZBOEUONAQ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 135.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one?

The IUPAC name of 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one (CID 91161675) is 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one.

What is the SMILES notation for 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one?

The canonical SMILES for 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one is CCC(O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccc6c(c5)CCO6)nc4)cnn3c(N)c2C(C)=O)CC1.

What is the InChIKey of 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one?

The InChIKey is PBGQGZBOEUONAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-3-24(38)30(39)35-11-8-18(9-12-35)27-26(17(2)37)28(31)36-29(34-27)22(16-33-36)21-4-6-23(32-15-21)19-5-7-25-20(14-19)10-13-40-25/h4-7,14-16,18,24,38H,3,8-13,31H2,1-2H3.

What are the key properties of 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one?

1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one has a molecular weight of 540.62 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-acetyl-7-amino-3-[6-(2,3-dihydro-1-benzofuran-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxybutan-1-one is sourced from PubChem (CID 91161675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).