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

C27H29N9O5S — CID 147355574

IUPAC5-[[(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
SMILESNC(=O)c1c(Cc2cc(-c3csc4c(=O)cc(N5CCOCC5)oc34)no2)nc(N[C@H]2CCCC[C@H]2N)n2cnnc12
InChIInChI=1S/C27H29N9O5S/c28-16-3-1-2-4-17(16)31-27-32-19(22(25(29)38)26-33-30-13-36(26)27)10-14-9-18(34-41-14)15-12-42-24-20(37)11-21(40-23(15)24)35-5-7-39-8-6-35/h9,11-13,16-17H,1-8,10,28H2,(H2,29,38)(H,31,32)/t16-,17+/m1/s1
InChIKeyDGFVOQGGBCCWQJ-SJORKVTESA-N
MW591.65 g/mol
LogP2.16
Rot. Bonds7

About 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

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 (PubChem CID 147355574) has the molecular formula C27H29N9O5S and a molecular weight of 591.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID147355574
Molecular FormulaC27H29N9O5S
Molecular Weight591.65 g/mol
Exact Mass591.20
IUPAC Name5-[[(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
SMILESNC(=O)c1c(Cc2cc(-c3csc4c(=O)cc(N5CCOCC5)oc34)no2)nc(N[C@H]2CCCC[C@H]2N)n2cnnc12
InChIInChI=1S/C27H29N9O5S/c28-16-3-1-2-4-17(16)31-27-32-19(22(25(29)38)26-33-30-13-36(26)27)10-14-9-18(34-41-14)15-12-42-24-20(37)11-21(40-23(15)24)35-5-7-39-8-6-35/h9,11-13,16-17H,1-8,10,28H2,(H2,29,38)(H,31,32)/t16-,17+/m1/s1
InChIKeyDGFVOQGGBCCWQJ-SJORKVTESA-N
XLogP2.16
TPSA192.93 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

[(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-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
[(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-oxothiopyrano[3,2-b]furan-3-yl)thiophen-3-yl]amino]-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxamide
CID 146656816
[(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
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
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
5-morpholin-4-yl-3-(5-prop-2-enoyl-6,7-dihydropyridazino[3,4-b][1,4]oxazin-3-yl)thieno[3,2-b]pyran-7-one
CID 146320012
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-amino-2-[[[[(1S,2R)-2-aminocyclohexyl]amino]methylamino]-[[3-(5-morpholin-4-yl-7-oxofuro[3,2-b]pyran-3-yl)-1,2-oxazol-5-yl]amino]methyl]-3-(ethylamino)propanamide
CID 167712274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1c(Cc2cc(-c3csc4c(=O)cc(N5CCOCC5)oc34)no2)nc(N[C@H]2CCCC[C@H]2N)n2cnnc12.
What is the InChIKey of 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?
The InChIKey is DGFVOQGGBCCWQJ-SJORKVTESA-N. The full InChI is InChI=1S/C27H29N9O5S/c28-16-3-1-2-4-17(16)31-27-32-19(22(25(29)38)26-33-30-13-36(26)27)10-14-9-18(34-41-14)15-12-42-24-20(37)11-21(40-23(15)24)35-5-7-39-8-6-35/h9,11-13,16-17H,1-8,10,28H2,(H2,29,38)(H,31,32)/t16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 591.65 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147355574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).