3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C58H66N18 — CID 86586291

IUPAC3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(-c5cn6ccccc6n5)cc4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(-c5cn6ccccc6n5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/2C29H33N9/c2*1-35-14-16-36(17-15-35)22-9-11-23(12-10-22)38-29-26(28(30)31-19-32-29)27(34-38)21-7-5-20(6-8-21)24-18-37-13-3-2-4-25(37)33-24/h2*2-8,13,18-19,22-23H,9-12,14-17H2,1H3,(H2,30,31,32)
InChIKeyHPIPOAKTFBSRFZ-UHFFFAOYSA-N
MW1015.29 g/mol
LogP8.24
Rot. Bonds8

About 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 86586291) has the molecular formula C58H66N18 and a molecular weight of 1015.29 g/mol. Its IUPAC name is 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID86586291
Molecular FormulaC58H66N18
Molecular Weight1015.29 g/mol
Exact Mass1014.57
IUPAC Name3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(-c5cn6ccccc6n5)cc4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(-c5cn6ccccc6n5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/2C29H33N9/c2*1-35-14-16-36(17-15-35)22-9-11-23(12-10-22)38-29-26(28(30)31-19-32-29)27(34-38)21-7-5-20(6-8-21)24-18-37-13-3-2-4-25(37)33-24/h2*2-8,13,18-19,22-23H,9-12,14-17H2,1H3,(H2,30,31,32)
InChIKeyHPIPOAKTFBSRFZ-UHFFFAOYSA-N
XLogP8.24
TPSA186.80 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.29
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817002
acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
CID 86586251
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3H-1,3-benzothiazol-2-amine
CID 154483500
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
1-[3-(4-methylpiperazin-1-yl)cyclobutyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22347356
acetic acid;azane;3-[4-(1,2-benzoxazol-3-yl)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 69206521
ethane;3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156857327
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-ethyl-1,3-thiazol-2-amine
CID 20817091

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 86586291) is 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3nc(-c4ccc(-c5cn6ccccc6n5)cc4)c4c(N)ncnc43)CC2)CC1.CN1CCN(C2CCC(n3nc(-c4ccc(-c5cn6ccccc6n5)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HPIPOAKTFBSRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H33N9/c2*1-35-14-16-36(17-15-35)22-9-11-23(12-10-22)38-29-26(28(30)31-19-32-29)27(34-38)21-7-5-20(6-8-21)24-18-37-13-3-2-4-25(37)33-24/h2*2-8,13,18-19,22-23H,9-12,14-17H2,1H3,(H2,30,31,32).
What are the key properties of 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1015.29 g/mol, XLogP of 8.24, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 86586291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).