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

C29H35N9S — CID 154483500

IUPAC2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3H-1,3-benzothiazol-2-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(C5(N)Nc6ccccc6S5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H35N9S/c1-36-14-16-37(17-15-36)21-10-12-22(13-11-21)38-28-25(27(30)32-18-33-28)26(35-38)19-6-8-20(9-7-19)29(31)34-23-4-2-3-5-24(23)39-29/h2-9,18,21-22,34H,10-17,31H2,1H3,(H2,30,32,33)
InChIKeyHKAWHNMDBQEJGQ-UHFFFAOYSA-N
MW541.73 g/mol
LogP4.09
Rot. Bonds4

About 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

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 (PubChem CID 154483500) has the molecular formula C29H35N9S and a molecular weight of 541.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3H-1,3-benzothiazol-2-amine
PubChem CID154483500
Molecular FormulaC29H35N9S
Molecular Weight541.73 g/mol
Exact Mass541.27
IUPAC Name2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3H-1,3-benzothiazol-2-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(C5(N)Nc6ccccc6S5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C29H35N9S/c1-36-14-16-37(17-15-36)21-10-12-22(13-11-21)38-28-25(27(30)32-18-33-28)26(35-38)19-6-8-20(9-7-19)29(31)34-23-4-2-3-5-24(23)39-29/h2-9,18,21-22,34H,10-17,31H2,1H3,(H2,30,32,33)
InChIKeyHKAWHNMDBQEJGQ-UHFFFAOYSA-N
XLogP4.09
TPSA114.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.73
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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-imidazo[1,2-a]pyridin-2-ylphenyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 86586291
3-[4-[(1-methylbenzimidazol-2-yl)amino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817002
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
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
ethane;3-methyl-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156857327
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 69205639
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C2CCC(n3nc(-c4ccc(C5(N)Nc6ccccc6S5)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is HKAWHNMDBQEJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9S/c1-36-14-16-37(17-15-36)21-10-12-22(13-11-21)38-28-25(27(30)32-18-33-28)26(35-38)19-6-8-20(9-7-19)29(31)34-23-4-2-3-5-24(23)39-29/h2-9,18,21-22,34H,10-17,31H2,1H3,(H2,30,32,33).
What are the key properties of 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?
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 has a molecular weight of 541.73 g/mol, XLogP of 4.09, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154483500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).