6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C21H18ClF3N8S — CID 175339028

IUPAC6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(C(F)C(F)F)CC5)nc(C#N)c34)c(Cl)c2s1
InChIInChI=1S/C21H18ClF3N8S/c1-9-28-11-3-2-10(14(22)16(11)34-9)15-13-12(8-26)29-20(30-19(13)32-31-15)33-6-4-21(27,5-7-33)17(23)18(24)25/h2-3,17-18H,4-7,27H2,1H3,(H,29,30,31,32)
InChIKeySPCSZEATMUUZEL-UHFFFAOYSA-N
MW506.95 g/mol
LogP4.36
Rot. Bonds4

About 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 175339028) has the molecular formula C21H18ClF3N8S and a molecular weight of 506.95 g/mol. Its IUPAC name is 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID175339028
Molecular FormulaC21H18ClF3N8S
Molecular Weight506.95 g/mol
Exact Mass506.10
IUPAC Name6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(C(F)C(F)F)CC5)nc(C#N)c34)c(Cl)c2s1
InChIInChI=1S/C21H18ClF3N8S/c1-9-28-11-3-2-10(14(22)16(11)34-9)15-13-12(8-26)29-20(30-19(13)32-31-15)33-6-4-21(27,5-7-33)17(23)18(24)25/h2-3,17-18H,4-7,27H2,1H3,(H,29,30,31,32)
InChIKeySPCSZEATMUUZEL-UHFFFAOYSA-N
XLogP4.36
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.95
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile with MolForge

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Related Compounds

6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070596
tert-butyl N-[1-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
CID 166070591
6-(4-amino-4-methylpiperidin-1-yl)-3-(3,4-dichloro-1-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070671
6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070667
6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805770
6-[4-amino-4-(6-chloro-3-pyridinyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805672
6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 166070734
6-[4-amino-4-(pyridin-4-ylmethyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
CID 156805669
[1-[3-(4-chloro-2-methylindazol-5-yl)-4-cyano-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-phenylpiperidin-4-yl]carbamic acid
CID 175804955
[1-[4-cyano-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-4-phenylpiperidin-4-yl] carbamate
CID 170319734
5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile
CID 175805079
tert-butyl-[[(1S)-1'-[4-cyano-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
CID 175804904

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 175339028) is 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(C(F)C(F)F)CC5)nc(C#N)c34)c(Cl)c2s1.
What is the InChIKey of 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is SPCSZEATMUUZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N8S/c1-9-28-11-3-2-10(14(22)16(11)34-9)15-13-12(8-26)29-20(30-19(13)32-31-15)33-6-4-21(27,5-7-33)17(23)18(24)25/h2-3,17-18H,4-7,27H2,1H3,(H,29,30,31,32).
What are the key properties of 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 506.95 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 175339028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).