N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide

C27H31N8O4S+ — CID 59918186

IUPACN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(S(C)(O)O)ccc2[nH]1
InChIInChI=1S/C27H30N8O4S/c1-39-22-13-15(24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17)3-5-20(22)33-27(36)21-12-16-11-18(40(2,37)38)4-6-19(16)32-21/h3-6,11-14,17,29,32,37-38H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31)/p+1
InChIKeyVGWUZRQVNZIELS-UHFFFAOYSA-O
MW563.66 g/mol
LogP3.46
Rot. Bonds6

About N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide (PubChem CID 59918186) has the molecular formula C27H31N8O4S+ and a molecular weight of 563.66 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-[dihydroxy(methyl)-λ4-sulfanyl]-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-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide
PubChem CID59918186
Molecular FormulaC27H31N8O4S+
Molecular Weight563.66 g/mol
Exact Mass563.22
IUPAC NameN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(S(C)(O)O)ccc2[nH]1
InChIInChI=1S/C27H30N8O4S/c1-39-22-13-15(24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17)3-5-20(22)33-27(36)21-12-16-11-18(40(2,37)38)4-6-19(16)32-21/h3-6,11-14,17,29,32,37-38H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31)/p+1
InChIKeyVGWUZRQVNZIELS-UHFFFAOYSA-O
XLogP3.46
TPSA180.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-1H-indole-2-carboxamide;triacetate
CID 158796194
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-7-nitro-1H-indole-2-carboxamide
CID 20817387
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylmethoxy-1H-indole-2-carboxamide
CID 20817353
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylmethoxy-1H-indole-2-carboxamide
CID 20817354
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-6-carboxamide
CID 20817348
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
CID 22346979
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide
CID 22347196
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1,2-oxazole-5-carboxamide
CID 22347301
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-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]thiophene-2-carboxamide
CID 20817083
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 22347372
N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 22347232

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-[dihydroxy(methyl)-λ4-sulfanyl]-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-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide (CID 59918186) is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-[dihydroxy(methyl)-λ4-sulfanyl]-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-[dihydroxy(methyl)-λ4-sulfanyl]-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-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide is COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(S(C)(O)O)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-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide?
The InChIKey is VGWUZRQVNZIELS-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N8O4S/c1-39-22-13-15(24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17)3-5-20(22)33-27(36)21-12-16-11-18(40(2,37)38)4-6-19(16)32-21/h3-6,11-14,17,29,32,37-38H,7-10H2,1-2H3,(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]-5-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide?
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 3.46, 6 rotatable bonds, 6 hydrogen bond donors, and 9 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-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 59918186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).