6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C25H22F2N8OS — CID 166070611

IUPAC6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccc(F)cc6F)CC5)nc(C(N)=O)c34)cc2s1
InChIInChI=1S/C25H22F2N8OS/c1-12-30-17-5-2-13(10-18(17)37-12)20-19-21(22(28)36)31-24(32-23(19)34-33-20)35-8-6-25(29,7-9-35)15-4-3-14(26)11-16(15)27/h2-5,10-11H,6-9,29H2,1H3,(H2,28,36)(H,31,32,33,34)
InChIKeyZNQBJCIAGASZHM-UHFFFAOYSA-N
MW520.57 g/mol
LogP3.77
Rot. Bonds4

About 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166070611) has the molecular formula C25H22F2N8OS and a molecular weight of 520.57 g/mol. Its IUPAC name is 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
PubChem CID166070611
Molecular FormulaC25H22F2N8OS
Molecular Weight520.57 g/mol
Exact Mass520.16
IUPAC Name6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
SMILESCc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccc(F)cc6F)CC5)nc(C(N)=O)c34)cc2s1
InChIInChI=1S/C25H22F2N8OS/c1-12-30-17-5-2-13(10-18(17)37-12)20-19-21(22(28)36)31-24(32-23(19)34-33-20)35-8-6-25(29,7-9-35)15-4-3-14(26)11-16(15)27/h2-5,10-11H,6-9,29H2,1H3,(H2,28,36)(H,31,32,33,34)
InChIKeyZNQBJCIAGASZHM-UHFFFAOYSA-N
XLogP3.77
TPSA139.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

PI3Kgamma inhibitor 1
CID 44123663
N-[6-[4-amino-1-[[2-(3-fluorophenyl)-8-methyl-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008546
N-[6-[4-amino-1-[(2-ethyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008691
3-[[4-Amino-3-(2-amino-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008720
N-[6-[4-amino-1-[(8-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008797
N-[6-[4-amino-1-[(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008802
N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58008845
3-[[4-Amino-3-(2-amino-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008923
N-[6-[4-amino-1-[(2,8-dimethyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58009035
N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58009065
N-[6-[4-amino-1-[(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58009096
5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-N-[(1S)-1-(3-fluorophenyl)ethyl]-1H-indazole-3-carboxamide
CID 169551898

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166070611) is 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccc(F)cc6F)CC5)nc(C(N)=O)c34)cc2s1.
What is the InChIKey of 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
The InChIKey is ZNQBJCIAGASZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8OS/c1-12-30-17-5-2-13(10-18(17)37-12)20-19-21(22(28)36)31-24(32-23(19)34-33-20)35-8-6-25(29,7-9-35)15-4-3-14(26)11-16(15)27/h2-5,10-11H,6-9,29H2,1H3,(H2,28,36)(H,31,32,33,34).
What are the key properties of 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?
6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 520.57 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166070611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).