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

C27H27BrClN5O — CID 21065384

IUPAC1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C27H27BrClN5O/c28-22-17-31-34-25(15-24(32-27(22)34)21-10-4-5-11-23(21)29)30-16-20-9-6-14-33(18-20)26(35)13-12-19-7-2-1-3-8-19/h1-5,7-8,10-11,15,17,20,30H,6,9,12-14,16,18H2
InChIKeyMQMZHBGRSWTDJM-UHFFFAOYSA-N
MW552.90 g/mol
LogP6.10
Rot. Bonds7

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

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 21065384) 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]-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]-3-phenylpropan-1-one
PubChem CID21065384
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]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C27H27BrClN5O/c28-22-17-31-34-25(15-24(32-27(22)34)21-10-4-5-11-23(21)29)30-16-20-9-6-14-33(18-20)26(35)13-12-19-7-2-1-3-8-19/h1-5,7-8,10-11,15,17,20,30H,6,9,12-14,16,18H2
InChIKeyMQMZHBGRSWTDJM-UHFFFAOYSA-N
XLogP6.10
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.90
LogP ≤ 56.10
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]-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]-3-phenylpropan-1-one (CID 21065384) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-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]-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]-3-phenylpropan-1-one is O=C(CCc1ccccc1)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]-3-phenylpropan-1-one?
The InChIKey is MQMZHBGRSWTDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClN5O/c28-22-17-31-34-25(15-24(32-27(22)34)21-10-4-5-11-23(21)29)30-16-20-9-6-14-33(18-20)26(35)13-12-19-7-2-1-3-8-19/h1-5,7-8,10-11,15,17,20,30H,6,9,12-14,16,18H2.
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]-3-phenylpropan-1-one?
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 552.90 g/mol, XLogP of 6.10, 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]-3-phenylpropan-1-one is sourced from PubChem (CID 21065384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).