N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine

C32H37N9S — CID 20817088

IUPACN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)n2)cc1
InChIInChI=1S/C32H37N9S/c1-21-3-5-22(6-4-21)27-19-42-32(37-27)36-24-9-7-23(8-10-24)29-28-30(33)34-20-35-31(28)41(38-29)26-13-11-25(12-14-26)40-17-15-39(2)16-18-40/h3-10,19-20,25-26H,11-18H2,1-2H3,(H,36,37)(H2,33,34,35)
InChIKeyFMNAGHYDMFFBKX-UHFFFAOYSA-N
MW579.78 g/mol
LogP5.98
Rot. Bonds6

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 20817088) has the molecular formula C32H37N9S and a molecular weight of 579.78 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID20817088
Molecular FormulaC32H37N9S
Molecular Weight579.78 g/mol
Exact Mass579.29
IUPAC NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)n2)cc1
InChIInChI=1S/C32H37N9S/c1-21-3-5-22(6-4-21)27-19-42-32(37-27)36-24-9-7-23(8-10-24)29-28-30(33)34-20-35-31(28)41(38-29)26-13-11-25(12-14-26)40-17-15-39(2)16-18-40/h3-10,19-20,25-26H,11-18H2,1-2H3,(H,36,37)(H2,33,34,35)
InChIKeyFMNAGHYDMFFBKX-UHFFFAOYSA-N
XLogP5.98
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine with MolForge

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Related Compounds

N-[6-(4-Amino-1-{[2-(4-Methylpiperazin-1-Yl)quinolin-3-Yl]methyl}-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44475986
3-(2-Amino-1,3-Benzothiazol-6-Yl)-1-{[2-(4-Methylpiperazin-1-Yl)quinolin-3-Yl]methyl}-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 44475990
Pyrazolo[3,4-d]pyrimidine 3
CID 6539954
Pyrazolo[3,4-d]pyrimidine 16
CID 6539967
1-[1-({4-[3-phenyl-5-(1,3-thiazol-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24971394
2-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]thiazole
CID 3011483
N-[(3-fluorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70695370
N-benzyl-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70682754
N-[(2-methylphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70682757
N-[(3,5-dimethylphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70682763
N-[(3-methylphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70684836
N-[(2,3-dimethylphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70684847

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine (CID 20817088) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(-c2csc(Nc3ccc(-c4nn(C5CCC(N6CCN(C)CC6)CC5)c5ncnc(N)c45)cc3)n2)cc1.
What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is FMNAGHYDMFFBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9S/c1-21-3-5-22(6-4-21)27-19-42-32(37-27)36-24-9-7-23(8-10-24)29-28-30(33)34-20-35-31(28)41(38-29)26-13-11-25(12-14-26)40-17-15-39(2)16-18-40/h3-10,19-20,25-26H,11-18H2,1-2H3,(H,36,37)(H2,33,34,35).
What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 579.78 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-4-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 20817088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).