3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile

C23H22ClN9O — CID 172692999

IUPAC3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1-n1ncc2cnc(Nc3cc(N4CCN(CCO)CC4)ncn3)cc21
InChIInChI=1S/C23H22ClN9O/c24-18-3-1-2-16(12-25)23(18)33-19-10-20(26-13-17(19)14-29-33)30-21-11-22(28-15-27-21)32-6-4-31(5-7-32)8-9-34/h1-3,10-11,13-15,34H,4-9H2,(H,26,27,28,30)
InChIKeyBXYRNFHAZNNRFA-UHFFFAOYSA-N
MW475.94 g/mol
LogP2.59
Rot. Bonds6

About 3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile

3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile (PubChem CID 172692999) has the molecular formula C23H22ClN9O and a molecular weight of 475.94 g/mol. Its IUPAC name is 3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
PubChem CID172692999
Molecular FormulaC23H22ClN9O
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1-n1ncc2cnc(Nc3cc(N4CCN(CCO)CC4)ncn3)cc21
InChIInChI=1S/C23H22ClN9O/c24-18-3-1-2-16(12-25)23(18)33-19-10-20(26-13-17(19)14-29-33)30-21-11-22(28-15-27-21)32-6-4-31(5-7-32)8-9-34/h1-3,10-11,13-15,34H,4-9H2,(H,26,27,28,30)
InChIKeyBXYRNFHAZNNRFA-UHFFFAOYSA-N
XLogP2.59
TPSA119.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 56953484
2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 66801583
3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile
CID 67383600
3-chloro-4-[6-[[6-(methylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
CID 175756095
2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 21059965
3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112862218
3-(2,6-dichlorophenyl)-7-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrido[4,3-d]pyrimidin-4-one
CID 171351695
2-[[6-(4-formylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112858368
2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 59837652
3-chloro-5-fluoro-4-[6-[[6-(oxolan-3-ylamino)pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
CID 166452971
3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 166605404
2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile
CID 107224069

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile (CID 172692999) is 3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile is N#Cc1cccc(Cl)c1-n1ncc2cnc(Nc3cc(N4CCN(CCO)CC4)ncn3)cc21.
What is the InChIKey of 3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
The InChIKey is BXYRNFHAZNNRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN9O/c24-18-3-1-2-16(12-25)23(18)33-19-10-20(26-13-17(19)14-29-33)30-21-11-22(28-15-27-21)32-6-4-31(5-7-32)8-9-34/h1-3,10-11,13-15,34H,4-9H2,(H,26,27,28,30).
What are the key properties of 3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile?
3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile has a molecular weight of 475.94 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 172692999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).