9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide

C44H51N13O5 — CID 147274715

IUPAC9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCC3CCNCC3)c21
InChIInChI=1S/C44H51N13O5/c1-6-56-33(18-25(3)52-56)41-48-24-31-30-20-28(39(45)58)23-36(62-17-12-27-10-13-47-14-11-27)37(30)54(42(31)50-41)15-8-9-16-55-38-32(21-29(40(46)59)22-35(38)61-5)49-44(55)51-43(60)34-19-26(4)53-57(34)7-2/h8-9,18-24,27,47H,6-7,10-17H2,1-5H3,(H2,45,58)(H2,46,59)(H,49,51,60)/b9-8+
InChIKeyCRDCKTYYPMMNSJ-CMDGGOBGSA-N
MW841.98 g/mol
LogP5.13
Rot. Bonds16

About 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide

9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 147274715) has the molecular formula C44H51N13O5 and a molecular weight of 841.98 g/mol. Its IUPAC name is 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide
PubChem CID147274715
Molecular FormulaC44H51N13O5
Molecular Weight841.98 g/mol
Exact Mass841.41
IUPAC Name9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCC3CCNCC3)c21
InChIInChI=1S/C44H51N13O5/c1-6-56-33(18-25(3)52-56)41-48-24-31-30-20-28(39(45)58)23-36(62-17-12-27-10-13-47-14-11-27)37(30)54(42(31)50-41)15-8-9-16-55-38-32(21-29(40(46)59)22-35(38)61-5)49-44(55)51-43(60)34-19-26(4)53-57(34)7-2/h8-9,18-24,27,47H,6-7,10-17H2,1-5H3,(H2,45,58)(H2,46,59)(H,49,51,60)/b9-8+
InChIKeyCRDCKTYYPMMNSJ-CMDGGOBGSA-N
XLogP5.13
TPSA229.94 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.98
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide (CID 147274715) is 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c2nc(-c3cc(C)nn3CC)ncc2c2cc(C(N)=O)cc(OCCC3CCNCC3)c21.
What is the InChIKey of 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is CRDCKTYYPMMNSJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C44H51N13O5/c1-6-56-33(18-25(3)52-56)41-48-24-31-30-20-28(39(45)58)23-36(62-17-12-27-10-13-47-14-11-27)37(30)54(42(31)50-41)15-8-9-16-55-38-32(21-29(40(46)59)22-35(38)61-5)49-44(55)51-43(60)34-19-26(4)53-57(34)7-2/h8-9,18-24,27,47H,6-7,10-17H2,1-5H3,(H2,45,58)(H2,46,59)(H,49,51,60)/b9-8+.
What are the key properties of 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide?
9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 841.98 g/mol, XLogP of 5.13, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazol-3-yl)-8-(2-piperidin-4-ylethoxy)pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 147274715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).