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

C27H29N7O3S3 — CID 158193574

IUPAC6-[[(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
SMILESN[C@@H]1CCCC[C@@H]1Nc1cc2c(c(Nc3cnc(-c4csc5c(=O)cc(N6CCOCC6)sc45)s3)n1)C(=O)NC2
InChIInChI=1S/C27H29N7O3S3/c28-16-3-1-2-4-17(16)31-19-9-14-11-29-26(36)22(14)25(32-19)33-20-12-30-27(39-20)15-13-38-24-18(35)10-21(40-23(15)24)34-5-7-37-8-6-34/h9-10,12-13,16-17H,1-8,11,28H2,(H,29,36)(H2,31,32,33)/t16-,17+/m1/s1
InChIKeyGABHVSZMZIJKMP-SJORKVTESA-N
MW595.78 g/mol
LogP4.35
Rot. Bonds6

About 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

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 (PubChem CID 158193574) has the molecular formula C27H29N7O3S3 and a molecular weight of 595.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(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
PubChem CID158193574
Molecular FormulaC27H29N7O3S3
Molecular Weight595.78 g/mol
Exact Mass595.15
IUPAC Name6-[[(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
SMILESN[C@@H]1CCCC[C@@H]1Nc1cc2c(c(Nc3cnc(-c4csc5c(=O)cc(N6CCOCC6)sc45)s3)n1)C(=O)NC2
InChIInChI=1S/C27H29N7O3S3/c28-16-3-1-2-4-17(16)31-19-9-14-11-29-26(36)22(14)25(32-19)33-20-12-30-27(39-20)15-13-38-24-18(35)10-21(40-23(15)24)34-5-7-37-8-6-34/h9-10,12-13,16-17H,1-8,11,28H2,(H,29,36)(H2,31,32,33)/t16-,17+/m1/s1
InChIKeyGABHVSZMZIJKMP-SJORKVTESA-N
XLogP4.35
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 53252273
[3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
CID 134520711
[(1R,2S)-2-[[6-carbamoyl-5-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1,2-thiazol-3-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[6-carbamoyl-5-[[2-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-5-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium;[(1R,2S)-2-[[6-carbamoyl-5-[[5-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,2-thiazol-3-yl]amino]-3-pyridinyl]amino]cyclohexyl]azanium;5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-5-yl]amino]pyridine-2-carboxamide;5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[2-(5-morpholin-4-yl-7-oxothiopyrano[3,2-b]furan-3-yl)-1,3-thiazol-5-yl]amino]pyridine-2-carboxamide
CID 167555344
6-[(2-aminocyclohexyl)amino]-4-(1-ethylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 75991977
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
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one
CID 172703449
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
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 158898844
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(1-benzothiophen-3-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 58317677
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[3-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 147355574
2-N-[(1R,2S)-2-aminocyclohexyl]-4-N-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidine-2,4-diamine
CID 141298855

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@@H]1CCCC[C@@H]1Nc1cc2c(c(Nc3cnc(-c4csc5c(=O)cc(N6CCOCC6)sc45)s3)n1)C(=O)NC2.
What is the InChIKey of 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?
The InChIKey is GABHVSZMZIJKMP-SJORKVTESA-N. The full InChI is InChI=1S/C27H29N7O3S3/c28-16-3-1-2-4-17(16)31-19-9-14-11-29-26(36)22(14)25(32-19)33-20-12-30-27(39-20)15-13-38-24-18(35)10-21(40-23(15)24)34-5-7-37-8-6-34/h9-10,12-13,16-17H,1-8,11,28H2,(H,29,36)(H2,31,32,33)/t16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 595.78 g/mol, XLogP of 4.35, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158193574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).