6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide

C31H33N7O3S2 — CID 162300442

IUPAC6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(N[C@H]2CCCC[C@H]2N)nc1Nc1cc(-c2csc3c(=O)cc(N4CCOCC4)sc23)c2[nH]ccc2c1
InChIInChI=1S/C31H33N7O3S2/c32-22-3-1-2-4-23(22)36-25-6-5-19(30(33)40)31(37-25)35-18-13-17-7-8-34-27(17)20(14-18)21-16-42-29-24(39)15-26(43-28(21)29)38-9-11-41-12-10-38/h5-8,13-16,22-23,34H,1-4,9-12,32H2,(H2,33,40)(H2,35,36,37)/t22-,23+/m1/s1
InChIKeyRTKGRSBTGAEBFA-PKTZIBPZSA-N
MW615.79 g/mol
LogP5.23
Rot. Bonds7

About 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide

6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide (PubChem CID 162300442) has the molecular formula C31H33N7O3S2 and a molecular weight of 615.79 g/mol. Its IUPAC name is 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide
PubChem CID162300442
Molecular FormulaC31H33N7O3S2
Molecular Weight615.79 g/mol
Exact Mass615.21
IUPAC Name6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1ccc(N[C@H]2CCCC[C@H]2N)nc1Nc1cc(-c2csc3c(=O)cc(N4CCOCC4)sc23)c2[nH]ccc2c1
InChIInChI=1S/C31H33N7O3S2/c32-22-3-1-2-4-23(22)36-25-6-5-19(30(33)40)31(37-25)35-18-13-17-7-8-34-27(17)20(14-18)21-16-42-29-24(39)15-26(43-28(21)29)38-9-11-41-12-10-38/h5-8,13-16,22-23,34H,1-4,9-12,32H2,(H2,33,40)(H2,35,36,37)/t22-,23+/m1/s1
InChIKeyRTKGRSBTGAEBFA-PKTZIBPZSA-N
XLogP5.23
TPSA151.39 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide with MolForge

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Related Compounds

6-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1,3-thiazol-5-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 158193574
6-[[(2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 56599747
6-[(2-aminocyclohexyl)amino]-2-[(7-oxo-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)amino]pyridine-3-carboxamide
CID 129192413
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 146656816
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-(triazol-2-yl)anilino]pyridine-3-carboxamide
CID 67775149
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(3-morpholin-4-ylphenyl)anilino]pyrimidine-5-carboxamide
CID 57471960
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,2-thiazol-3-yl]amino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 167582106
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(morpholin-4-ylmethyl)anilino]pyrimidine-5-carboxamide
CID 57471866
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3,5-difluoroanilino)-5-fluoropyridine-3-carboxamide
CID 69284997
6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(1H-pyrrolo[3,2-b]pyridin-6-ylamino)pyridine-3-carboxamide
CID 129192516
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471966
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylindol-4-yl)amino]pyridine-3-carboxamide
CID 67509617

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide (CID 162300442) is 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide is NC(=O)c1ccc(N[C@H]2CCCC[C@H]2N)nc1Nc1cc(-c2csc3c(=O)cc(N4CCOCC4)sc23)c2[nH]ccc2c1.
What is the InChIKey of 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide?
The InChIKey is RTKGRSBTGAEBFA-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H33N7O3S2/c32-22-3-1-2-4-23(22)36-25-6-5-19(30(33)40)31(37-25)35-18-13-17-7-8-34-27(17)20(14-18)21-16-42-29-24(39)15-26(43-28(21)29)38-9-11-41-12-10-38/h5-8,13-16,22-23,34H,1-4,9-12,32H2,(H2,33,40)(H2,35,36,37)/t22-,23+/m1/s1.
What are the key properties of 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide?
6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide has a molecular weight of 615.79 g/mol, XLogP of 5.23, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[[7-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1H-indol-5-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 162300442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).