(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one

C28H26BrN7O — CID 21065357

IUPAC(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c[nH]c2ccccc12)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C28H26BrN7O/c29-23-17-33-36-26(32-15-19-5-3-11-30-14-19)13-25(34-28(23)36)21-6-4-12-35(18-21)27(37)10-9-20-16-31-24-8-2-1-7-22(20)24/h1-3,5,7-11,13-14,16-17,21,31-32H,4,6,12,15,18H2/b10-9+
InChIKeySLTCNUDVAVLBNY-MDZDMXLPSA-N
MW556.47 g/mol
LogP5.40
Rot. Bonds6

About (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one

(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 21065357) has the molecular formula C28H26BrN7O and a molecular weight of 556.47 g/mol. Its IUPAC name is (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID21065357
Molecular FormulaC28H26BrN7O
Molecular Weight556.47 g/mol
Exact Mass555.14
IUPAC Name(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c[nH]c2ccccc12)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C28H26BrN7O/c29-23-17-33-36-26(32-15-19-5-3-11-30-14-19)13-25(34-28(23)36)21-6-4-12-35(18-21)27(37)10-9-20-16-31-24-8-2-1-7-22(20)24/h1-3,5,7-11,13-14,16-17,21,31-32H,4,6,12,15,18H2/b10-9+
InChIKeySLTCNUDVAVLBNY-MDZDMXLPSA-N
XLogP5.40
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Afimetoran
CID 132271862
4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155570100
N-[5-(2-Fluorophenyl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]-5-({[(3r,4r)-3-Fluoropiperidin-4-Yl]methyl}amino)pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 71307955
6-(1H-indol-5-yl)-4-morpholin-4-yl-1-piperidin-4-yl-1H-pyrazolo[3,4-d]pyrimidine
CID 44520824
1-Tert-Butyl-3-[(1h-Indol-3-Yl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129316173
N-[3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-5-yl]acetamide
CID 136254272
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
5-(2-phenylethylamino)-N-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58182164
5-[5-amino-7-(4-fluorophenyl)-2-[(5-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
CID 156821390
5-[5-Amino-2-[(3-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821433
1-(4-Piperidylmethyl)-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68263732
AHR antagonist 5 free base
CID 140944699

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one (CID 21065357) is (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one is O=C(/C=C/c1c[nH]c2ccccc12)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is SLTCNUDVAVLBNY-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H26BrN7O/c29-23-17-33-36-26(32-15-19-5-3-11-30-14-19)13-25(34-28(23)36)21-6-4-12-35(18-21)27(37)10-9-20-16-31-24-8-2-1-7-22(20)24/h1-3,5,7-11,13-14,16-17,21,31-32H,4,6,12,15,18H2/b10-9+.
What are the key properties of (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one?
(E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 556.47 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 21065357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).