N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide

C26H26ClN8O2+ — CID 20817381

IUPACN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C26H25ClN8O2/c1-37-21-11-15(3-5-18(21)33-26(36)20-10-14-2-4-16(27)12-19(14)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17/h2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31)/p+1
InChIKeyCAQJVEUNSXFJPH-UHFFFAOYSA-O
MW518.00 g/mol
LogP3.37
Rot. Bonds5

About N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide (PubChem CID 20817381) has the molecular formula C26H26ClN8O2+ and a molecular weight of 518.00 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide
PubChem CID20817381
Molecular FormulaC26H26ClN8O2+
Molecular Weight518.00 g/mol
Exact Mass517.19
IUPAC NameN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C26H25ClN8O2/c1-37-21-11-15(3-5-18(21)33-26(36)20-10-14-2-4-16(27)12-19(14)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17/h2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31)/p+1
InChIKeyCAQJVEUNSXFJPH-UHFFFAOYSA-O
XLogP3.37
TPSA140.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1H-Indole-2-carboxamide, N-(4-(1-(trans-4-(4-acetyl-1-piperazinyl)cyclohexyl)-4-amino-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-
CID 9549184
Pyrazolo[3,4-d]pyrimidine 5
CID 6539956
A-420983
CID 9549183
N-(4-{4-Amino-1-[1-(Tetrahydro-2h-Pyran-4-Yl)piperidin-4-Yl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-2-Methoxyphenyl)-1-Methyl-1h-Indole-2-Carboxamide
CID 9549185
trans-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1H-2-indolecarboxamide
CID 20817081
cis-N-(4-(4-amino-1-(4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl)-7-chlorobenzo[d]oxazol-2-amine
CID 20817111
N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
CID 22346679
N-(4-(4-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
CID 44432315
N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-4-(dimethylamino)benzamide
CID 44406037
N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-5-chloro-1-methyl-1H-indole-2-carboxamide
CID 44406079
cis-N-(4-(4-amino-1-(4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl)-7-chlorobenzo[d]oxazol-2-amine
CID 52941514
cis-N-(4-(4-amino-1-(4-(4-methylpiperazin-1-yl)cyclohexyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl)-5-chlorobenzo[d]oxazol-2-amine
CID 52942746

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide?
The IUPAC name of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide (CID 20817381) is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide is COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide?
The InChIKey is CAQJVEUNSXFJPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25ClN8O2/c1-37-21-11-15(3-5-18(21)33-26(36)20-10-14-2-4-16(27)12-19(14)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17/h2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31)/p+1.
What are the key properties of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide?
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide has a molecular weight of 518.00 g/mol, XLogP of 3.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide is sourced from PubChem (CID 20817381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).