[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine

C29H34ClN5O3S — CID 45482844

IUPAC[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CN)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C29H34ClN5O3S/c1-39(36,37)34-14-11-28-26(21-34)29(32-35(28)13-2-12-33-15-17-38-18-16-33)25-9-10-27(30)24(19-25)8-7-22-3-5-23(20-31)6-4-22/h3-6,9-10,19H,2,11-18,20-21,31H2,1H3
InChIKeyBZCJFGLOIONAEU-UHFFFAOYSA-N
MW568.14 g/mol
LogP3.10
Rot. Bonds7

About [4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine

[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine (PubChem CID 45482844) has the molecular formula C29H34ClN5O3S and a molecular weight of 568.14 g/mol. Its IUPAC name is [4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine
PubChem CID45482844
Molecular FormulaC29H34ClN5O3S
Molecular Weight568.14 g/mol
Exact Mass567.21
IUPAC Name[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CN)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C29H34ClN5O3S/c1-39(36,37)34-14-11-28-26(21-34)29(32-35(28)13-2-12-33-15-17-38-18-16-33)25-9-10-27(30)24(19-25)8-7-22-3-5-23(20-31)6-4-22/h3-6,9-10,19H,2,11-18,20-21,31H2,1H3
InChIKeyBZCJFGLOIONAEU-UHFFFAOYSA-N
XLogP3.10
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.14
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine?
The IUPAC name of [4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine (CID 45482844) is [4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine.
What is the SMILES notation for [4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine?
The canonical SMILES for [4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CN)cc4)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of [4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine?
The InChIKey is BZCJFGLOIONAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O3S/c1-39(36,37)34-14-11-28-26(21-34)29(32-35(28)13-2-12-33-15-17-38-18-16-33)25-9-10-27(30)24(19-25)8-7-22-3-5-23(20-31)6-4-22/h3-6,9-10,19H,2,11-18,20-21,31H2,1H3.
What are the key properties of [4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine?
[4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine has a molecular weight of 568.14 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]methanamine is sourced from PubChem (CID 45482844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).