[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

C28H35FN8O2 — CID 20817263

IUPAC[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
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NCc5ccc(CO)o5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H35FN8O2/c1-35-10-12-36(13-11-35)19-3-5-20(6-4-19)37-28-25(27(30)32-17-33-28)26(34-37)18-2-9-24(23(29)14-18)31-15-21-7-8-22(16-38)39-21/h2,7-9,14,17,19-20,31,38H,3-6,10-13,15-16H2,1H3,(H2,30,32,33)
InChIKeyVWBZJXPCOHWHFM-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.64
Rot. Bonds7

About [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

[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 (PubChem CID 20817263) has the molecular formula C28H35FN8O2 and a molecular weight of 534.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID20817263
Molecular FormulaC28H35FN8O2
Molecular Weight534.64 g/mol
Exact Mass534.29
IUPAC Name[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
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NCc5ccc(CO)o5)c(F)c4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C28H35FN8O2/c1-35-10-12-36(13-11-35)19-3-5-20(6-4-19)37-28-25(27(30)32-17-33-28)26(34-37)18-2-9-24(23(29)14-18)31-15-21-7-8-22(16-38)39-21/h2,7-9,14,17,19-20,31,38H,3-6,10-13,15-16H2,1H3,(H2,30,32,33)
InChIKeyVWBZJXPCOHWHFM-UHFFFAOYSA-N
XLogP3.64
TPSA121.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [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 with MolForge

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Related Compounds

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-[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
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
1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
CID 20817126
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
3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817014
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
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-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate
CID 20817301
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN1CCN(C2CCC(n3nc(-c4ccc(NCc5ccc(CO)o5)c(F)c4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of [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?
The InChIKey is VWBZJXPCOHWHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O2/c1-35-10-12-36(13-11-35)19-3-5-20(6-4-19)37-28-25(27(30)32-17-33-28)26(34-37)18-2-9-24(23(29)14-18)31-15-21-7-8-22(16-38)39-21/h2,7-9,14,17,19-20,31,38H,3-6,10-13,15-16H2,1H3,(H2,30,32,33).
What are the key properties of [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?
[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 has a molecular weight of 534.64 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 20817263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).