4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C22H24N6O3S2 — CID 118062230

IUPAC4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Sc4ccc5[nH]ncc5c4)c3c2C1
InChIInChI=1S/C22H24N6O3S2/c1-33(30,31)8-2-7-23-21(29)13-3-5-18-16(10-13)19-20(27-18)24-12-25-22(19)32-15-4-6-17-14(9-15)11-26-28-17/h4,6,9,11-13H,2-3,5,7-8,10H2,1H3,(H,23,29)(H,26,28)(H,24,25,27)
InChIKeyLIAMGPOCCKLZDX-UHFFFAOYSA-N
MW484.61 g/mol
LogP2.64
Rot. Bonds7

About 4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062230) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062230
Molecular FormulaC22H24N6O3S2
Molecular Weight484.61 g/mol
Exact Mass484.14
IUPAC Name4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Sc4ccc5[nH]ncc5c4)c3c2C1
InChIInChI=1S/C22H24N6O3S2/c1-33(30,31)8-2-7-23-21(29)13-3-5-18-16(10-13)19-20(27-18)24-12-25-22(19)32-15-4-6-17-14(9-15)11-26-28-17/h4,6,9,11-13H,2-3,5,7-8,10H2,1H3,(H,23,29)(H,26,28)(H,24,25,27)
InChIKeyLIAMGPOCCKLZDX-UHFFFAOYSA-N
XLogP2.64
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6S)-4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062260
4-chloro-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide;4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 157177705
4-(4-acetylanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062168
(6S)-4-(2,3-dihydroindol-1-yl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062561
(6S)-N-ethyl-4-(1H-indazol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118061896
4-(2,4-dimethoxyanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062656
(6S)-4-[5-(dimethylamino)-2-methoxyanilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062468
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-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062112
(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
(6S)-N-(3-methylsulfonylpropyl)-4-[(1-oxo-3H-2-benzofuran-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062641
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

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062230) is 4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CS(=O)(=O)CCCNC(=O)C1CCc2[nH]c3ncnc(Sc4ccc5[nH]ncc5c4)c3c2C1.
What is the InChIKey of 4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is LIAMGPOCCKLZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-33(30,31)8-2-7-23-21(29)13-3-5-18-16(10-13)19-20(27-18)24-12-25-22(19)32-15-4-6-17-14(9-15)11-26-28-17/h4,6,9,11-13H,2-3,5,7-8,10H2,1H3,(H,23,29)(H,26,28)(H,24,25,27).
What are the key properties of 4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazol-5-ylsulfanyl)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).