9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide

C41H44N12O6 — CID 154994782

IUPAC9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)O)c3ccoc3c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C41H44N12O6/c1-5-52-30(16-22(3)48-52)38-44-21-28-26-18-24(36(42)55)19-32(58-14-9-13-54)33(26)50(39(28)46-38)11-7-8-12-51-34-29(20-27(37(43)56)25-10-15-59-35(25)34)45-41(51)47-40(57)31-17-23(4)49-53(31)6-2/h7-8,10,15-21,37,54,56H,5-6,9,11-14,43H2,1-4H3,(H2,42,55)(H,45,47,57)/b8-7+
InChIKeySHBBBRFAWVWTAN-BQYQJAHWSA-N
MW800.88 g/mol
LogP4.72
Rot. Bonds15

About 9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide

9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 154994782) has the molecular formula C41H44N12O6 and a molecular weight of 800.88 g/mol. Its IUPAC name is 9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide
PubChem CID154994782
Molecular FormulaC41H44N12O6
Molecular Weight800.88 g/mol
Exact Mass800.35
IUPAC Name9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)O)c3ccoc3c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCO)c21
InChIInChI=1S/C41H44N12O6/c1-5-52-30(16-22(3)48-52)38-44-21-28-26-18-24(36(42)55)19-32(58-14-9-13-54)33(26)50(39(28)46-38)11-7-8-12-51-34-29(20-27(37(43)56)25-10-15-59-35(25)34)45-41(51)47-40(57)31-17-23(4)49-53(31)6-2/h7-8,10,15-21,37,54,56H,5-6,9,11-14,43H2,1-4H3,(H2,42,55)(H,45,47,57)/b8-7+
InChIKeySHBBBRFAWVWTAN-BQYQJAHWSA-N
XLogP4.72
TPSA245.21 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.88
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide (CID 154994782) is 9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)O)c3ccoc3c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCCO)c21.
What is the InChIKey of 9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is SHBBBRFAWVWTAN-BQYQJAHWSA-N. The full InChI is InChI=1S/C41H44N12O6/c1-5-52-30(16-22(3)48-52)38-44-21-28-26-18-24(36(42)55)19-32(58-14-9-13-54)33(26)50(39(28)46-38)11-7-8-12-51-34-29(20-27(37(43)56)25-10-15-59-35(25)34)45-41(51)47-40(57)31-17-23(4)49-53(31)6-2/h7-8,10,15-21,37,54,56H,5-6,9,11-14,43H2,1-4H3,(H2,42,55)(H,45,47,57)/b8-7+.
What are the key properties of 9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide?
9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 800.88 g/mol, XLogP of 4.72, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-4-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(3-hydroxypropoxy)pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 154994782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).