1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one

C25H25BrN6O3 — CID 46947148

IUPAC1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
SMILESNc1c(Br)c(C2CCN(C(=O)C(O)CO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C25H25BrN6O3/c26-21-22(16-8-10-31(11-9-16)25(35)20(34)14-33)30-24-18(13-29-32(24)23(21)27)17-6-7-19(28-12-17)15-4-2-1-3-5-15/h1-7,12-13,16,20,33-34H,8-11,14,27H2
InChIKeyIRWYTQABAKLCOH-UHFFFAOYSA-N
MW537.42 g/mol
LogP2.86
Rot. Bonds5

About 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one

1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one (PubChem CID 46947148) has the molecular formula C25H25BrN6O3 and a molecular weight of 537.42 g/mol. Its IUPAC name is 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
PubChem CID46947148
Molecular FormulaC25H25BrN6O3
Molecular Weight537.42 g/mol
Exact Mass536.12
IUPAC Name1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
SMILESNc1c(Br)c(C2CCN(C(=O)C(O)CO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C25H25BrN6O3/c26-21-22(16-8-10-31(11-9-16)25(35)20(34)14-33)30-24-18(13-29-32(24)23(21)27)17-6-7-19(28-12-17)15-4-2-1-3-5-15/h1-7,12-13,16,20,33-34H,8-11,14,27H2
InChIKeyIRWYTQABAKLCOH-UHFFFAOYSA-N
XLogP2.86
TPSA129.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
The IUPAC name of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one (CID 46947148) is 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one.
What is the SMILES notation for 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
The canonical SMILES for 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one is Nc1c(Br)c(C2CCN(C(=O)C(O)CO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
The InChIKey is IRWYTQABAKLCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O3/c26-21-22(16-8-10-31(11-9-16)25(35)20(34)14-33)30-24-18(13-29-32(24)23(21)27)17-6-7-19(28-12-17)15-4-2-1-3-5-15/h1-7,12-13,16,20,33-34H,8-11,14,27H2.
What are the key properties of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one?
1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one has a molecular weight of 537.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one is sourced from PubChem (CID 46947148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).