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

C28H29BrClN5O — CID 21065377

IUPAC1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
SMILESCC(Cc1ccccc1)C(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C28H29BrClN5O/c1-19(14-20-8-3-2-4-9-20)28(36)34-13-7-10-21(18-34)16-31-26-15-25(22-11-5-6-12-24(22)30)33-27-23(29)17-32-35(26)27/h2-6,8-9,11-12,15,17,19,21,31H,7,10,13-14,16,18H2,1H3
InChIKeyASXBSKCMEZSBRO-UHFFFAOYSA-N
MW566.93 g/mol
LogP6.34
Rot. Bonds7

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

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one (PubChem CID 21065377) has the molecular formula C28H29BrClN5O and a molecular weight of 566.93 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-methyl-3-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-methyl-3-phenylpropan-1-one
PubChem CID21065377
Molecular FormulaC28H29BrClN5O
Molecular Weight566.93 g/mol
Exact Mass565.12
IUPAC Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
SMILESCC(Cc1ccccc1)C(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C28H29BrClN5O/c1-19(14-20-8-3-2-4-9-20)28(36)34-13-7-10-21(18-34)16-31-26-15-25(22-11-5-6-12-24(22)30)33-27-23(29)17-32-35(26)27/h2-6,8-9,11-12,15,17,19,21,31H,7,10,13-14,16,18H2,1H3
InChIKeyASXBSKCMEZSBRO-UHFFFAOYSA-N
XLogP6.34
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.93
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-methyl-3-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-methyl-3-phenylpropan-1-one (CID 21065377) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-methyl-3-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-methyl-3-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-methyl-3-phenylpropan-1-one is CC(Cc1ccccc1)C(=O)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.
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-methyl-3-phenylpropan-1-one?
The InChIKey is ASXBSKCMEZSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN5O/c1-19(14-20-8-3-2-4-9-20)28(36)34-13-7-10-21(18-34)16-31-26-15-25(22-11-5-6-12-24(22)30)33-27-23(29)17-32-35(26)27/h2-6,8-9,11-12,15,17,19,21,31H,7,10,13-14,16,18H2,1H3.
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-methyl-3-phenylpropan-1-one?
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one has a molecular weight of 566.93 g/mol, XLogP of 6.34, 7 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-methyl-3-phenylpropan-1-one is sourced from PubChem (CID 21065377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).