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

C27H29N8O3+ — CID 20817383

IUPACN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccc(-c4nn(C5CC[NH2+]CC5)c5ncnc(N)c45)cc3OC)[nH]c2c1
InChIInChI=1S/C27H28N8O3/c1-37-18-5-3-15-11-21(32-20(15)13-18)27(36)33-19-6-4-16(12-22(19)38-2)24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17/h3-6,11-14,17,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31)/p+1
InChIKeyQQBZCUKBSDAEKD-UHFFFAOYSA-O
MW513.58 g/mol
LogP2.72
Rot. Bonds6

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

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide (PubChem CID 20817383) has the molecular formula C27H29N8O3+ and a molecular weight of 513.58 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-methoxy-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-methoxy-1H-indole-2-carboxamide
PubChem CID20817383
Molecular FormulaC27H29N8O3+
Molecular Weight513.58 g/mol
Exact Mass513.24
IUPAC NameN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2cc(C(=O)Nc3ccc(-c4nn(C5CC[NH2+]CC5)c5ncnc(N)c45)cc3OC)[nH]c2c1
InChIInChI=1S/C27H28N8O3/c1-37-18-5-3-15-11-21(32-20(15)13-18)27(36)33-19-6-4-16(12-22(19)38-2)24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17/h3-6,11-14,17,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31)/p+1
InChIKeyQQBZCUKBSDAEKD-UHFFFAOYSA-O
XLogP2.72
TPSA149.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.72
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
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
N-benzyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 72549494
US11866405, Example 22
CID 163396268
3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carboxamide
CID 46226156
3-{4-[(Furan-2-ylmethyl)-amino]-3-methoxy-phenyl}-1-[4-(4-methyl-piperazin-1-yl)-cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 20817018
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)benzo[d]oxazol-2-amine
CID 20817086

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-methoxy-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-methoxy-1H-indole-2-carboxamide (CID 20817383) is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-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-methoxy-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-methoxy-1H-indole-2-carboxamide is COc1ccc2cc(C(=O)Nc3ccc(-c4nn(C5CC[NH2+]CC5)c5ncnc(N)c45)cc3OC)[nH]c2c1.
What is the InChIKey of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide?
The InChIKey is QQBZCUKBSDAEKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28N8O3/c1-37-18-5-3-15-11-21(32-20(15)13-18)27(36)33-19-6-4-16(12-22(19)38-2)24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17/h3-6,11-14,17,29,32H,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]-6-methoxy-1H-indole-2-carboxamide?
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide has a molecular weight of 513.58 g/mol, XLogP of 2.72, 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]-6-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 20817383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).