3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile

C22H20Cl2N10O — CID 67383600

IUPAC3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile
SMILESN#Cc1cc(Cl)c(-c2nc3ncnc(Nc4cc(N5CCN(CCO)CC5)ncn4)c3[nH]2)c(Cl)c1
InChIInChI=1S/C22H20Cl2N10O/c23-14-7-13(10-25)8-15(24)18(14)20-31-19-21(28-12-29-22(19)32-20)30-16-9-17(27-11-26-16)34-3-1-33(2-4-34)5-6-35/h7-9,11-12,35H,1-6H2,(H2,26,27,28,29,30,31,32)
InChIKeyZPZHRBZKTTYVMU-UHFFFAOYSA-N
MW511.38 g/mol
LogP2.85
Rot. Bonds6

About 3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile

3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile (PubChem CID 67383600) has the molecular formula C22H20Cl2N10O and a molecular weight of 511.38 g/mol. Its IUPAC name is 3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile.

Molecular Properties

Compound Name3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile
PubChem CID67383600
Molecular FormulaC22H20Cl2N10O
Molecular Weight511.38 g/mol
Exact Mass510.12
IUPAC Name3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile
SMILESN#Cc1cc(Cl)c(-c2nc3ncnc(Nc4cc(N5CCN(CCO)CC5)ncn4)c3[nH]2)c(Cl)c1
InChIInChI=1S/C22H20Cl2N10O/c23-14-7-13(10-25)8-15(24)18(14)20-31-19-21(28-12-29-22(19)32-20)30-16-9-17(27-11-26-16)34-3-1-33(2-4-34)5-6-35/h7-9,11-12,35H,1-6H2,(H2,26,27,28,29,30,31,32)
InChIKeyZPZHRBZKTTYVMU-UHFFFAOYSA-N
XLogP2.85
TPSA142.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

3,5-dichloro-4-[6-[(5-ethylpyrazin-2-yl)amino]-7H-purin-8-yl]benzonitrile
CID 53476790
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
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
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
2-chloro-6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-4-carbonitrile
CID 107224069
5-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]pyrazine-2-carbonitrile
CID 67383519
3-[[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]amino]benzonitrile
CID 112862218
[2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
CID 67383525
4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine
CID 67383690
2-[4-[5-[[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]amino]pyrazin-2-yl]piperazin-1-yl]ethanol
CID 67383775
3-(6-anilino-7H-purin-8-yl)benzonitrile
CID 46894038
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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile?
The IUPAC name of 3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile (CID 67383600) is 3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile.
What is the SMILES notation for 3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile?
The canonical SMILES for 3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile is N#Cc1cc(Cl)c(-c2nc3ncnc(Nc4cc(N5CCN(CCO)CC5)ncn4)c3[nH]2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile?
The InChIKey is ZPZHRBZKTTYVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N10O/c23-14-7-13(10-25)8-15(24)18(14)20-31-19-21(28-12-29-22(19)32-20)30-16-9-17(27-11-26-16)34-3-1-33(2-4-34)5-6-35/h7-9,11-12,35H,1-6H2,(H2,26,27,28,29,30,31,32).
What are the key properties of 3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile?
3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile has a molecular weight of 511.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile is sourced from PubChem (CID 67383600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).