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

C26H27BrN6O2 — CID 67494043

IUPAC1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C26H27BrN6O2/c1-16(34)26(35)32-11-9-17(10-12-32)13-22-23(27)24(28)33-25(31-22)20(15-30-33)19-7-8-21(29-14-19)18-5-3-2-4-6-18/h2-8,14-17,34H,9-13,28H2,1H3
InChIKeyGAJKPNOOYJNOOX-UHFFFAOYSA-N
MW535.45 g/mol
LogP3.96
Rot. Bonds5

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

1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 67494043) has the molecular formula C26H27BrN6O2 and a molecular weight of 535.45 g/mol. Its IUPAC name is 1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-1-one
PubChem CID67494043
Molecular FormulaC26H27BrN6O2
Molecular Weight535.45 g/mol
Exact Mass534.14
IUPAC Name1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C26H27BrN6O2/c1-16(34)26(35)32-11-9-17(10-12-32)13-22-23(27)24(28)33-25(31-22)20(15-30-33)19-7-8-21(29-14-19)18-5-3-2-4-6-18/h2-8,14-17,34H,9-13,28H2,1H3
InChIKeyGAJKPNOOYJNOOX-UHFFFAOYSA-N
XLogP3.96
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.45
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-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]methyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 67494043) is 1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-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]methyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-1-one is CC(O)C(=O)N1CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is GAJKPNOOYJNOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN6O2/c1-16(34)26(35)32-11-9-17(10-12-32)13-22-23(27)24(28)33-25(31-22)20(15-30-33)19-7-8-21(29-14-19)18-5-3-2-4-6-18/h2-8,14-17,34H,9-13,28H2,1H3.
What are the key properties of 1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-1-one?
1-[4-[[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 535.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]methyl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 67494043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).