1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one

C27H27BrClN5O — CID 21065382

IUPAC1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one
SMILESCC(C(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1)c1ccccc1
InChIInChI=1S/C27H27BrClN5O/c1-18(20-9-3-2-4-10-20)27(35)33-13-7-8-19(17-33)15-30-25-14-24(21-11-5-6-12-23(21)29)32-26-22(28)16-31-34(25)26/h2-6,9-12,14,16,18-19,30H,7-8,13,15,17H2,1H3
InChIKeyHFWJCKZMRDAUQF-UHFFFAOYSA-N
MW552.90 g/mol
LogP6.27
Rot. Bonds6

About 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one (PubChem CID 21065382) has the molecular formula C27H27BrClN5O and a molecular weight of 552.90 g/mol. Its IUPAC name is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one
PubChem CID21065382
Molecular FormulaC27H27BrClN5O
Molecular Weight552.90 g/mol
Exact Mass551.11
IUPAC Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one
SMILESCC(C(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1)c1ccccc1
InChIInChI=1S/C27H27BrClN5O/c1-18(20-9-3-2-4-10-20)27(35)33-13-7-8-19(17-33)15-30-25-14-24(21-11-5-6-12-23(21)29)32-26-22(28)16-31-34(25)26/h2-6,9-12,14,16,18-19,30H,7-8,13,15,17H2,1H3
InChIKeyHFWJCKZMRDAUQF-UHFFFAOYSA-N
XLogP6.27
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.90
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one (CID 21065382) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one is CC(C(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1)c1ccccc1.
What is the InChIKey of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one?
The InChIKey is HFWJCKZMRDAUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN5O/c1-18(20-9-3-2-4-10-20)27(35)33-13-7-8-19(17-33)15-30-25-14-24(21-11-5-6-12-23(21)29)32-26-22(28)16-31-34(25)26/h2-6,9-12,14,16,18-19,30H,7-8,13,15,17H2,1H3.
What are the key properties of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one?
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one has a molecular weight of 552.90 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 21065382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).