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

C27H35N9S — CID 20817091

IUPACN-[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
SMILESCCc1csc(Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)n1
InChIInChI=1S/C27H35N9S/c1-3-19-16-37-27(31-19)32-20-6-4-18(5-7-20)24-23-25(28)29-17-30-26(23)36(33-24)22-10-8-21(9-11-22)35-14-12-34(2)13-15-35/h4-7,16-17,21-22H,3,8-15H2,1-2H3,(H,31,32)(H2,28,29,30)
InChIKeyILNSESADNSYHTL-UHFFFAOYSA-N
MW517.71 g/mol
LogP4.57
Rot. Bonds6

About 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

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 (PubChem CID 20817091) has the molecular formula C27H35N9S and a molecular weight of 517.71 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-ethyl-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-ethyl-1,3-thiazol-2-amine
PubChem CID20817091
Molecular FormulaC27H35N9S
Molecular Weight517.71 g/mol
Exact Mass517.27
IUPAC NameN-[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
SMILESCCc1csc(Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)n1
InChIInChI=1S/C27H35N9S/c1-3-19-16-37-27(31-19)32-20-6-4-18(5-7-20)24-23-25(28)29-17-30-26(23)36(33-24)22-10-8-21(9-11-22)35-14-12-34(2)13-15-35/h4-7,16-17,21-22H,3,8-15H2,1-2H3,(H,31,32)(H2,28,29,30)
InChIKeyILNSESADNSYHTL-UHFFFAOYSA-N
XLogP4.57
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 54.57
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-ethyl-1,3-thiazol-2-amine with MolForge

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Related Compounds

4-[2-(aminomethyl)phenyl]-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-5-ethyl-1,3-thiazol-2-amine
CID 174582541
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;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
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-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817014
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
acetic acid;3-[4-(1H-indazol-3-ylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817185
1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea
CID 59981344
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-(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;2-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]anilino]-1,3-benzoxazole-5-carbonitrile
CID 20816981
1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-ethylurea;bis(1-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethyl]-3-phenylurea)
CID 159201764

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-ethyl-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-ethyl-1,3-thiazol-2-amine (CID 20817091) is 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.
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-ethyl-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-ethyl-1,3-thiazol-2-amine is CCc1csc(Nc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2)n1.
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-ethyl-1,3-thiazol-2-amine?
The InChIKey is ILNSESADNSYHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9S/c1-3-19-16-37-27(31-19)32-20-6-4-18(5-7-20)24-23-25(28)29-17-30-26(23)36(33-24)22-10-8-21(9-11-22)35-14-12-34(2)13-15-35/h4-7,16-17,21-22H,3,8-15H2,1-2H3,(H,31,32)(H2,28,29,30).
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-ethyl-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-ethyl-1,3-thiazol-2-amine has a molecular weight of 517.71 g/mol, XLogP of 4.57, 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-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 20817091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).