N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide

C27H26F3N8O3+ — CID 20817379

IUPACN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C27H25F3N8O3/c1-40-21-12-14(23-22-24(31)33-13-34-25(22)38(37-23)16-6-8-32-9-7-16)2-4-19(21)36-26(39)20-11-15-10-17(41-27(28,29)30)3-5-18(15)35-20/h2-5,10-13,16,32,35H,6-9H2,1H3,(H,36,39)(H2,31,33,34)/p+1
InChIKeyADZPQGOYAANQQE-UHFFFAOYSA-O
MW567.55 g/mol
LogP3.61
Rot. Bonds6

About N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide (PubChem CID 20817379) has the molecular formula C27H26F3N8O3+ and a molecular weight of 567.55 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-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]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
PubChem CID20817379
Molecular FormulaC27H26F3N8O3+
Molecular Weight567.55 g/mol
Exact Mass567.21
IUPAC NameN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C27H25F3N8O3/c1-40-21-12-14(23-22-24(31)33-13-34-25(22)38(37-23)16-6-8-32-9-7-16)2-4-19(21)36-26(39)20-11-15-10-17(41-27(28,29)30)3-5-18(15)35-20/h2-5,10-13,16,32,35H,6-9H2,1H3,(H,36,39)(H2,31,33,34)/p+1
InChIKeyADZPQGOYAANQQE-UHFFFAOYSA-O
XLogP3.61
TPSA149.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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
2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxyindolin-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide
CID 25182616
2-[(2-{[1-(N,N-dimethylglycyl)-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluorobenzamide
CID 25211575
Pyrazolo[3,4-d]pyrimidine 5
CID 6539956
Pyrazolo[3,4-d]pyrimidine 11
CID 6539962
Pyrazolo[3,4-d]pyrimidine 15
CID 6539966
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
2-fluoro-6-[(2-{[1-glycyl-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218575
2-fluoro-6-[(2-{[1-(N-methylglycyl)-5-(methyloxy)-2,3-dihydro-1H-indol-6-yl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218576
2-({2-[(1-{2-[ethyl(methyl)amino]acetyl}-5-methoxy-2,3-dihydro-1H-indol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluorobenzamide
CID 25218577
2-{[2-({1-[2-(diethylamino)acetyl]-5-methoxy-2,3-dihydro-1H-indol-6-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218579

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]-5-(trifluoromethoxy)-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]-5-(trifluoromethoxy)-1H-indole-2-carboxamide (CID 20817379) is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-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]-5-(trifluoromethoxy)-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]-5-(trifluoromethoxy)-1H-indole-2-carboxamide is COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(OC(F)(F)F)ccc2[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]-5-(trifluoromethoxy)-1H-indole-2-carboxamide?
The InChIKey is ADZPQGOYAANQQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25F3N8O3/c1-40-21-12-14(23-22-24(31)33-13-34-25(22)38(37-23)16-6-8-32-9-7-16)2-4-19(21)36-26(39)20-11-15-10-17(41-27(28,29)30)3-5-18(15)35-20/h2-5,10-13,16,32,35H,6-9H2,1H3,(H,36,39)(H2,31,33,34)/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]-5-(trifluoromethoxy)-1H-indole-2-carboxamide?
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide has a molecular weight of 567.55 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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]-5-(trifluoromethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 20817379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).