3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C28H35ClN8O — CID 22346735

IUPAC3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2Cl)o1
InChIInChI=1S/C28H35ClN8O/c1-18-3-9-22(38-18)16-31-24-10-4-19(15-23(24)29)26-25-27(30)32-17-33-28(25)37(34-26)21-7-5-20(6-8-21)36-13-11-35(2)12-14-36/h3-4,9-10,15,17,20-21,31H,5-8,11-14,16H2,1-2H3,(H2,30,32,33)
InChIKeyPZXARNOJFVBIHC-UHFFFAOYSA-N
MW535.10 g/mol
LogP4.97
Rot. Bonds6

About 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 22346735) has the molecular formula C28H35ClN8O and a molecular weight of 535.10 g/mol. Its IUPAC name is 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID22346735
Molecular FormulaC28H35ClN8O
Molecular Weight535.10 g/mol
Exact Mass534.26
IUPAC Name3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2Cl)o1
InChIInChI=1S/C28H35ClN8O/c1-18-3-9-22(38-18)16-31-24-10-4-19(15-23(24)29)26-25-27(30)32-17-33-28(25)37(34-26)21-7-5-20(6-8-21)36-13-11-35(2)12-14-36/h3-4,9-10,15,17,20-21,31H,5-8,11-14,16H2,1-2H3,(H2,30,32,33)
InChIKeyPZXARNOJFVBIHC-UHFFFAOYSA-N
XLogP4.97
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.10
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

[5-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]furan-2-yl]methanol
CID 20817263
acetic acid;3-[4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347321
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817193
N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 142967933
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,4-dichlorobenzenesulfonamide
CID 20817418
benzyl 4-[4-amino-3-[3-methoxy-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 22346718
methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate
CID 142967834
3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817014
3-(4-amino-3-methoxyphenyl)-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346975
3-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 69204810
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816995

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 22346735) is 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2Cl)o1.
What is the InChIKey of 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PZXARNOJFVBIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8O/c1-18-3-9-22(38-18)16-31-24-10-4-19(15-23(24)29)26-25-27(30)32-17-33-28(25)37(34-26)21-7-5-20(6-8-21)36-13-11-35(2)12-14-36/h3-4,9-10,15,17,20-21,31H,5-8,11-14,16H2,1-2H3,(H2,30,32,33).
What are the key properties of 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 535.10 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(5-methylfuran-2-yl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22346735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).