(6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C27H28N6O2 — CID 118062736

IUPAC(6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CCc2[nH]c3ncnc(Nc4ccccc4N4CCOCC4)c3c2C1
InChIInChI=1S/C27H28N6O2/c34-27(30-19-6-2-1-3-7-19)18-10-11-21-20(16-18)24-25(31-21)28-17-29-26(24)32-22-8-4-5-9-23(22)33-12-14-35-15-13-33/h1-9,17-18H,10-16H2,(H,30,34)(H2,28,29,31,32)/t18-/m0/s1
InChIKeyGSPUQFVMTDJILR-SFHVURJKSA-N
MW468.56 g/mol
LogP4.28
Rot. Bonds5

About (6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062736) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is (6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name(6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062736
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name(6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1CCc2[nH]c3ncnc(Nc4ccccc4N4CCOCC4)c3c2C1
InChIInChI=1S/C27H28N6O2/c34-27(30-19-6-2-1-3-7-19)18-10-11-21-20(16-18)24-25(31-21)28-17-29-26(24)32-22-8-4-5-9-23(22)33-12-14-35-15-13-33/h1-9,17-18H,10-16H2,(H,30,34)(H2,28,29,31,32)/t18-/m0/s1
InChIKeyGSPUQFVMTDJILR-SFHVURJKSA-N
XLogP4.28
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-morpholin-4-ylanilino)phenyl]oxane-4-carboxamide
CID 112988851
N-[4-(2-morpholin-4-ylanilino)phenyl]cyclohexanecarboxamide
CID 112988829
[4-(2-cyclopentyloxyanilino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 118062525
N-phenyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203609
2-(2-morpholin-4-ylanilino)-N-phenylpyrimidine-5-carboxamide
CID 109265133
(6S)-N-benzyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062117
N-(2-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 43708109
(6S)-4-(2,3-difluoroanilino)-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062112
4-[4-fluoro-2-(2-hydroxyethoxy)anilino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 90015656
4-[(6-methoxy-1H-isoindol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxylic acid
CID 158817844
(6S)-4-[2-(2-methylpropoxy)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 118062484
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

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of (6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062736) is (6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for (6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for (6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is O=C(Nc1ccccc1)[C@H]1CCc2[nH]c3ncnc(Nc4ccccc4N4CCOCC4)c3c2C1.
What is the InChIKey of (6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is GSPUQFVMTDJILR-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28N6O2/c34-27(30-19-6-2-1-3-7-19)18-10-11-21-20(16-18)24-25(31-21)28-17-29-26(24)32-22-8-4-5-9-23(22)33-12-14-35-15-13-33/h1-9,17-18H,10-16H2,(H,30,34)(H2,28,29,31,32)/t18-/m0/s1.
What are the key properties of (6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
(6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2-morpholin-4-ylanilino)-N-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).