3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide

C26H26BrClN6O2 — CID 143440863

IUPAC3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
SMILESO=C(NCc1ccccc1Cl)N1CCCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)C1
InChIInChI=1S/C26H26BrClN6O2/c27-20-15-31-34-24(12-22(32-25(20)34)19-8-2-4-10-23(19)35)29-13-17-6-5-11-33(16-17)26(36)30-14-18-7-1-3-9-21(18)28/h1-4,7-10,12,15,17,29,35H,5-6,11,13-14,16H2,(H,30,36)
InChIKeyNNAMJILJWXWZAK-UHFFFAOYSA-N
MW569.89 g/mol
LogP5.55
Rot. Bonds6

About 3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide

3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide (PubChem CID 143440863) has the molecular formula C26H26BrClN6O2 and a molecular weight of 569.89 g/mol. Its IUPAC name is 3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
PubChem CID143440863
Molecular FormulaC26H26BrClN6O2
Molecular Weight569.89 g/mol
Exact Mass568.10
IUPAC Name3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
SMILESO=C(NCc1ccccc1Cl)N1CCCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)C1
InChIInChI=1S/C26H26BrClN6O2/c27-20-15-31-34-24(12-22(32-25(20)34)19-8-2-4-10-23(19)35)29-13-17-6-5-11-33(16-17)26(36)30-14-18-7-1-3-9-21(18)28/h1-4,7-10,12,15,17,29,35H,5-6,11,13-14,16H2,(H,30,36)
InChIKeyNNAMJILJWXWZAK-UHFFFAOYSA-N
XLogP5.55
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.89
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 21065996
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 59511659
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 21065999
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 143090578
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane
CID 142871505
2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441416
[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 143442073
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
2-[3-bromo-7-[[1-(oxan-4-yl)piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441919
[5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 21066397
3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
CID 142870675
3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol
CID 21065784

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of 3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide (CID 143440863) is 3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide is O=C(NCc1ccccc1Cl)N1CCCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)C1.
What is the InChIKey of 3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide?
The InChIKey is NNAMJILJWXWZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN6O2/c27-20-15-31-34-24(12-22(32-25(20)34)19-8-2-4-10-23(19)35)29-13-17-6-5-11-33(16-17)26(36)30-14-18-7-1-3-9-21(18)28/h1-4,7-10,12,15,17,29,35H,5-6,11,13-14,16H2,(H,30,36).
What are the key properties of 3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide?
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide has a molecular weight of 569.89 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 143440863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).