[(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium

C28H31N8O4S2+ — CID 152794180

IUPAC[(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
SMILESNC(=O)c1c(Cc2cc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cs2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2cnnc12
InChIInChI=1S/C28H30N8O4S2/c29-18-3-1-2-4-19(18)32-28-33-20(23(26(30)38)27-34-31-14-36(27)28)10-16-9-15(12-41-16)17-13-42-25-21(37)11-22(40-24(17)25)35-5-7-39-8-6-35/h9,11-14,18-19H,1-8,10,29H2,(H2,30,38)(H,32,33)/p+1/t18-,19+/m1/s1
InChIKeySKMXTTBFGXWBQW-MOPGFXCFSA-O
MW607.74 g/mol
LogP2.51
Rot. Bonds7

About [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium

[(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium (PubChem CID 152794180) has the molecular formula C28H31N8O4S2+ and a molecular weight of 607.74 g/mol. Its IUPAC name is [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium.

Molecular Properties

Compound Name[(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
PubChem CID152794180
Molecular FormulaC28H31N8O4S2+
Molecular Weight607.74 g/mol
Exact Mass607.19
IUPAC Name[(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
SMILESNC(=O)c1c(Cc2cc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cs2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2cnnc12
InChIInChI=1S/C28H30N8O4S2/c29-18-3-1-2-4-19(18)32-28-33-20(23(26(30)38)27-34-31-14-36(27)28)10-16-9-15(12-41-16)17-13-42-25-21(37)11-22(40-24(17)25)35-5-7-39-8-6-35/h9,11-14,18-19H,1-8,10,29H2,(H2,30,38)(H,32,33)/p+1/t18-,19+/m1/s1
InChIKeySKMXTTBFGXWBQW-MOPGFXCFSA-O
XLogP2.51
TPSA168.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium with MolForge

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Related Compounds

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
[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1H-indazol-7-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
CID 146900585
[(1R,2S)-2-[[8-carbamoyl-7-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-1,3-thiazol-2-yl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]cyclohexyl]azanium
CID 159571927
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
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)-5λ4-thiaspiro[4.7]dodecan-4-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 146656930
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-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 146656816
7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]-5-(propylamino)imidazo[1,2-c]pyrimidine-8-carboxamide
CID 167646331
5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide
CID 146656923
N-hydroxy-4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzamide
CID 118547301
ethane;5-morpholin-4-yl-3-phenylthieno[3,2-b]pyran-7-one
CID 143839150
2-[[2-[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)anilino]pyrimidin-4-yl]amino]acetamide
CID 146656493

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?
The IUPAC name of [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium (CID 152794180) is [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium.
What is the SMILES notation for [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?
The canonical SMILES for [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium is NC(=O)c1c(Cc2cc(-c3csc4c(=O)cc(N5CCOCC5)oc34)cs2)nc(N[C@H]2CCCC[C@H]2[NH3+])n2cnnc12.
What is the InChIKey of [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?
The InChIKey is SKMXTTBFGXWBQW-MOPGFXCFSA-O. The full InChI is InChI=1S/C28H30N8O4S2/c29-18-3-1-2-4-19(18)32-28-33-20(23(26(30)38)27-34-31-14-36(27)28)10-16-9-15(12-41-16)17-13-42-25-21(37)11-22(40-24(17)25)35-5-7-39-8-6-35/h9,11-14,18-19H,1-8,10,29H2,(H2,30,38)(H,32,33)/p+1/t18-,19+/m1/s1.
What are the key properties of [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium?
[(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium has a molecular weight of 607.74 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[8-carbamoyl-7-[[4-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]amino]cyclohexyl]azanium is sourced from PubChem (CID 152794180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).