N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C28H30N8O2 — CID 22347232

IUPACN-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C28H30N8O2/c1-34-12-10-19(11-13-34)36-27-24(26(29)30-16-31-27)25(33-36)18-8-9-20(23(15-18)38-3)32-28(37)22-14-17-6-4-5-7-21(17)35(22)2/h4-9,14-16,19H,10-13H2,1-3H3,(H,32,37)(H2,29,30,31)
InChIKeySNVODMZAAZTLEV-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.09
Rot. Bonds5

About N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 22347232) has the molecular formula C28H30N8O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID22347232
Molecular FormulaC28H30N8O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC NameN-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C28H30N8O2/c1-34-12-10-19(11-13-34)36-27-24(26(29)30-16-31-27)25(33-36)18-8-9-20(23(15-18)38-3)32-28(37)22-14-17-6-4-5-7-21(17)35(22)2/h4-9,14-16,19H,10-13H2,1-3H3,(H,32,37)(H2,29,30,31)
InChIKeySNVODMZAAZTLEV-UHFFFAOYSA-N
XLogP4.09
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[2-[4-[4-[4-amino-3-[3-methoxy-4-[(1-methylindole-2-carbonyl)amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethyl]carbamate
CID 90148150
N-[4-[4-amino-1-[1-(2-methoxyethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 22347154
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
N-[4-[4-amino-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide;N-[4-[4-amino-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide;N-[4-[4-amino-1-(1-propan-2-ylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 158129370
N-[4-[4-amino-1-[1-[2-[[(2R)-4-(2,5-dimethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-2-methylbutanoyl]amino]ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 134396661
N-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide;2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethanol
CID 157150912
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-phenylcyclopropane-1-carboxamide
CID 22347342
N-[4-[4-amino-1-[1-[(3-methyl-1,2-dihydroimidazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 142664457
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]thiophene-2-carboxamide
CID 20817083
N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-b]pyridine-2-carboxamide
CID 20817309
N-[4-[4-amino-1-[4-[4-[2-[[(2R)-2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 90148178
N-[4-[4-amino-1-[4-[4-[2-[[2-methyl-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)butanoyl]amino]ethyl]piperazin-1-yl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 90148180

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 22347232) is N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(C3CCN(C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is SNVODMZAAZTLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2/c1-34-12-10-19(11-13-34)36-27-24(26(29)30-16-31-27)25(33-36)18-8-9-20(23(15-18)38-3)32-28(37)22-14-17-6-4-5-7-21(17)35(22)2/h4-9,14-16,19H,10-13H2,1-3H3,(H,32,37)(H2,29,30,31).
What are the key properties of N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 510.60 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 22347232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).