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

C34H47N9O4S2 — CID 146656930

IUPAC5-[[(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
SMILESNC(=O)c1c(NC2CC(c3csc4c(=O)cc(N5CCOCC5)oc34)CS23CCCCCCC3)nc(N[C@H]2CCCC[C@H]2N)n2cnnc12
InChIInChI=1S/C34H47N9O4S2/c35-23-8-4-5-9-24(23)38-34-40-32(28(31(36)45)33-41-37-20-43(33)34)39-26-16-21(19-49(26)14-6-2-1-3-7-15-49)22-18-48-30-25(44)17-27(47-29(22)30)42-10-12-46-13-11-42/h17-18,20-21,23-24,26,39H,1-16,19,35H2,(H2,36,45)(H,38,40)/t21?,23-,24+,26?/m1/s1
InChIKeyHTUDAZUFBPYBOV-UNZVXWTFSA-N
MW709.94 g/mol
LogP4.60
Rot. Bonds7

About 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

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 (PubChem CID 146656930) has the molecular formula C34H47N9O4S2 and a molecular weight of 709.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID146656930
Molecular FormulaC34H47N9O4S2
Molecular Weight709.94 g/mol
Exact Mass709.32
IUPAC Name5-[[(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
SMILESNC(=O)c1c(NC2CC(c3csc4c(=O)cc(N5CCOCC5)oc34)CS23CCCCCCC3)nc(N[C@H]2CCCC[C@H]2N)n2cnnc12
InChIInChI=1S/C34H47N9O4S2/c35-23-8-4-5-9-24(23)38-34-40-32(28(31(36)45)33-41-37-20-43(33)34)39-26-16-21(19-49(26)14-6-2-1-3-7-15-49)22-18-48-30-25(44)17-27(47-29(22)30)42-10-12-46-13-11-42/h17-18,20-21,23-24,26,39H,1-16,19,35H2,(H2,36,45)(H,38,40)/t21?,23-,24+,26?/m1/s1
InChIKeyHTUDAZUFBPYBOV-UNZVXWTFSA-N
XLogP4.60
TPSA178.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.94
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 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-[[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
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
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
[(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-[[(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
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
3,3-diamino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-2-yl]amino]methyl]propanamide
CID 167712265
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
5-[[(1S,2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethylanilino)imidazo[1,2-c]pyrimidine-8-carboxamide
CID 44589051

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1c(NC2CC(c3csc4c(=O)cc(N5CCOCC5)oc34)CS23CCCCCCC3)nc(N[C@H]2CCCC[C@H]2N)n2cnnc12.
What is the InChIKey of 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?
The InChIKey is HTUDAZUFBPYBOV-UNZVXWTFSA-N. The full InChI is InChI=1S/C34H47N9O4S2/c35-23-8-4-5-9-24(23)38-34-40-32(28(31(36)45)33-41-37-20-43(33)34)39-26-16-21(19-49(26)14-6-2-1-3-7-15-49)22-18-48-30-25(44)17-27(47-29(22)30)42-10-12-46-13-11-42/h17-18,20-21,23-24,26,39H,1-16,19,35H2,(H2,36,45)(H,38,40)/t21?,23-,24+,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 709.94 g/mol, XLogP of 4.60, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146656930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).