1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone

C25H30BrClN6O — CID 21065412

IUPAC1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)CC1
InChIInChI=1S/C25H30BrClN6O/c1-17(34)31-11-8-19(9-12-31)32-10-4-5-18(16-32)14-28-24-13-23(20-6-2-3-7-22(20)27)30-25-21(26)15-29-33(24)25/h2-3,6-7,13,15,18-19,28H,4-5,8-12,14,16H2,1H3
InChIKeyYPFYLXNVIVOQNY-UHFFFAOYSA-N
MW545.91 g/mol
LogP4.95
Rot. Bonds5

About 1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone

1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 21065412) has the molecular formula C25H30BrClN6O and a molecular weight of 545.91 g/mol. Its IUPAC name is 1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone
PubChem CID21065412
Molecular FormulaC25H30BrClN6O
Molecular Weight545.91 g/mol
Exact Mass544.14
IUPAC Name1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)CC1
InChIInChI=1S/C25H30BrClN6O/c1-17(34)31-11-8-19(9-12-31)32-10-4-5-18(16-32)14-28-24-13-23(20-6-2-3-7-22(20)27)30-25-21(26)15-29-33(24)25/h2-3,6-7,13,15,18-19,28H,4-5,8-12,14,16H2,1H3
InChIKeyYPFYLXNVIVOQNY-UHFFFAOYSA-N
XLogP4.95
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.91
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Adenosine receptor antagonist 1
CID 156821369
3-(2-chlorophenyl)-2,5-dimethyl-N-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16449863
N'-[5-tert-Butyl-3-(4-chloro-phenyl)-pyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethyl-propane-1,3-diamine
CID 2035190
3-bromo-5-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 9909749
3-bromo-5-(piperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11395082
3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11429096
3-bromo-5-(2-chlorophenyl)-N-cyclopropylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066955
3-bromo-5-(2-chlorophenyl)-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066960
3-bromo-5-(2-chlorophenyl)-N-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21066962
(R)-3-(6-(1-(4-chlorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44158549
N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]acetamide
CID 134211057
N-[2-[(3R)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethyl]-2-methylpropanamide
CID 134211225

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone (CID 21065412) is 1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(N2CCCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)C2)CC1.
What is the InChIKey of 1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is YPFYLXNVIVOQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrClN6O/c1-17(34)31-11-8-19(9-12-31)32-10-4-5-18(16-32)14-28-24-13-23(20-6-2-3-7-22(20)27)30-25-21(26)15-29-33(24)25/h2-3,6-7,13,15,18-19,28H,4-5,8-12,14,16H2,1H3.
What are the key properties of 1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone?
1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 545.91 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 21065412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).