[(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone

C33H36BrClN4O — CID 143090011

IUPAC[(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone
SMILESO=C([C@H]1CCCCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CCC1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C33H36BrClN4O/c34-27-22-36-39-30(21-29(38-32(27)39)26-17-6-7-18-28(26)35)37-25-15-5-4-11-23(12-10-16-25)31(40)33(19-8-9-20-33)24-13-2-1-3-14-24/h1-3,6-7,13-14,17-18,21-23,25,37H,4-5,8-12,15-16,19-20H2/t23-,25?/m0/s1
InChIKeyUHNMGUJBVIPMDQ-LFQPHHBNSA-N
MW620.04 g/mol
LogP9.03
Rot. Bonds6

About [(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone

[(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone (PubChem CID 143090011) has the molecular formula C33H36BrClN4O and a molecular weight of 620.04 g/mol. Its IUPAC name is [(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone.

Molecular Properties

Compound Name[(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone
PubChem CID143090011
Molecular FormulaC33H36BrClN4O
Molecular Weight620.04 g/mol
Exact Mass618.18
IUPAC Name[(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone
SMILESO=C([C@H]1CCCCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CCC1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C33H36BrClN4O/c34-27-22-36-39-30(21-29(38-32(27)39)26-17-6-7-18-28(26)35)37-25-15-5-4-11-23(12-10-16-25)31(40)33(19-8-9-20-33)24-13-2-1-3-14-24/h1-3,6-7,13-14,17-18,21-23,25,37H,4-5,8-12,15-16,19-20H2/t23-,25?/m0/s1
InChIKeyUHNMGUJBVIPMDQ-LFQPHHBNSA-N
XLogP9.03
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.04
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
CID 21067920
3-bromo-5-(2-chlorophenyl)-N-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71205395
1-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 21065443
N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]cyclopentanecarboxamide
CID 21067895
[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-cyclohexylmethanone
CID 136620106
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
3-bromo-N-cyclopentyl-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441458
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(2,3-dihydrofuran-2-yl)methanone
CID 71222106
methyl 4-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-4-oxobutanoate
CID 21067367
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 21066212
N-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]cycloheptanecarboxamide
CID 21067621
[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 21066230

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone?
The IUPAC name of [(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone (CID 143090011) is [(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone.
What is the SMILES notation for [(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone?
The canonical SMILES for [(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone is O=C([C@H]1CCCCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CCC1)C1(c2ccccc2)CCCC1.
What is the InChIKey of [(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone?
The InChIKey is UHNMGUJBVIPMDQ-LFQPHHBNSA-N. The full InChI is InChI=1S/C33H36BrClN4O/c34-27-22-36-39-30(21-29(38-32(27)39)26-17-6-7-18-28(26)35)37-25-15-5-4-11-23(12-10-16-25)31(40)33(19-8-9-20-33)24-13-2-1-3-14-24/h1-3,6-7,13-14,17-18,21-23,25,37H,4-5,8-12,15-16,19-20H2/t23-,25?/m0/s1.
What are the key properties of [(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone?
[(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone has a molecular weight of 620.04 g/mol, XLogP of 9.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclononyl]-(1-phenylcyclopentyl)methanone is sourced from PubChem (CID 143090011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).