N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-7-nitro-1H-indole-2-carboxamide

C26H26N9O4+ — CID 20817387

IUPACN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-7-nitro-1H-indole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C26H25N9O4/c1-39-20-12-15(23-21-24(27)29-13-30-25(21)34(33-23)16-7-9-28-10-8-16)5-6-17(20)32-26(36)18-11-14-3-2-4-19(35(37)38)22(14)31-18/h2-6,11-13,16,28,31H,7-10H2,1H3,(H,32,36)(H2,27,29,30)/p+1
InChIKeyJEFSANJZNHXCNG-UHFFFAOYSA-O
MW528.55 g/mol
LogP2.62
Rot. Bonds6

About N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-7-nitro-1H-indole-2-carboxamide

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-7-nitro-1H-indole-2-carboxamide (PubChem CID 20817387) has the molecular formula C26H26N9O4+ and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-7-nitro-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]-7-nitro-1H-indole-2-carboxamide
PubChem CID20817387
Molecular FormulaC26H26N9O4+
Molecular Weight528.55 g/mol
Exact Mass528.21
IUPAC NameN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-7-nitro-1H-indole-2-carboxamide
SMILESCOc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C26H25N9O4/c1-39-20-12-15(23-21-24(27)29-13-30-25(21)34(33-23)16-7-9-28-10-8-16)5-6-17(20)32-26(36)18-11-14-3-2-4-19(35(37)38)22(14)31-18/h2-6,11-13,16,28,31H,7-10H2,1H3,(H,32,36)(H2,27,29,30)/p+1
InChIKeyJEFSANJZNHXCNG-UHFFFAOYSA-O
XLogP2.62
TPSA183.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]-7-nitro-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]-7-nitro-1H-indole-2-carboxamide (CID 20817387) is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-7-nitro-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]-7-nitro-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]-7-nitro-1H-indole-2-carboxamide is COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cccc([N+](=O)[O-])c2[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]-7-nitro-1H-indole-2-carboxamide?
The InChIKey is JEFSANJZNHXCNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N9O4/c1-39-20-12-15(23-21-24(27)29-13-30-25(21)34(33-23)16-7-9-28-10-8-16)5-6-17(20)32-26(36)18-11-14-3-2-4-19(35(37)38)22(14)31-18/h2-6,11-13,16,28,31H,7-10H2,1H3,(H,32,36)(H2,27,29,30)/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]-7-nitro-1H-indole-2-carboxamide?
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-7-nitro-1H-indole-2-carboxamide has a molecular weight of 528.55 g/mol, XLogP of 2.62, 6 rotatable bonds, 4 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]-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 20817387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).