(6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C25H33N5O4S — CID 118062484

IUPAC(6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCC(C)COc1ccccc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3
InChIInChI=1S/C25H33N5O4S/c1-16(2)14-34-21-8-5-4-7-20(21)30-24-22-18-13-17(25(31)26-11-6-12-35(3,32)33)9-10-19(18)29-23(22)27-15-28-24/h4-5,7-8,15-17H,6,9-14H2,1-3H3,(H,26,31)(H2,27,28,29,30)/t17-/m0/s1
InChIKeyLKVDXALJCKIFOS-KRWDZBQOSA-N
MW499.64 g/mol
LogP3.39
Rot. Bonds10

About (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062484) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name(6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062484
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Name(6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCC(C)COc1ccccc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3
InChIInChI=1S/C25H33N5O4S/c1-16(2)14-34-21-8-5-4-7-20(21)30-24-22-18-13-17(25(31)26-11-6-12-35(3,32)33)9-10-19(18)29-23(22)27-15-28-24/h4-5,7-8,15-17H,6,9-14H2,1-3H3,(H,26,31)(H2,27,28,29,30)/t17-/m0/s1
InChIKeyLKVDXALJCKIFOS-KRWDZBQOSA-N
XLogP3.39
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(2-cyclopentyloxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 160680338
4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062656
(6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062112
N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroinden-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 158602859
(6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062468
(6S)-4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062477
(6S)-4-[(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062918
N-(3-methylsulfonylpropyl)-4-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 72547856
4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062168
4-[2-methoxy-5-(trifluoromethyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062855
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-(5-fluoro-2-methoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 159568357
(6S)-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062385

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062484) is (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CC(C)COc1ccccc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3.
What is the InChIKey of (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is LKVDXALJCKIFOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-16(2)14-34-21-8-5-4-7-20(21)30-24-22-18-13-17(25(31)26-11-6-12-35(3,32)33)9-10-19(18)29-23(22)27-15-28-24/h4-5,7-8,15-17H,6,9-14H2,1-3H3,(H,26,31)(H2,27,28,29,30)/t17-/m0/s1.
What are the key properties of (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
(6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).