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

C28H30N8O4S2 — CID 158898844

IUPAC5-[[(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
SMILESNC(=O)c1c(Cc2csc(-c3csc4c(=O)cc(N5CCOCC5)oc34)c2)nc(N[C@H]2CCCC[C@H]2N)n2ncnc12
InChIInChI=1S/C28H30N8O4S2/c29-17-3-1-2-4-18(17)33-28-34-19(23(26(30)38)27-31-14-32-36(27)28)9-15-10-21(41-12-15)16-13-42-25-20(37)11-22(40-24(16)25)35-5-7-39-8-6-35/h10-14,17-18H,1-9,29H2,(H2,30,38)(H,33,34)/t17-,18+/m1/s1
InChIKeyJFEDTDNFYOZJNM-MSOLQXFVSA-N
MW606.73 g/mol
LogP3.23
Rot. Bonds7

About 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

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 (PubChem CID 158898844) has the molecular formula C28H30N8O4S2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID158898844
Molecular FormulaC28H30N8O4S2
Molecular Weight606.73 g/mol
Exact Mass606.18
IUPAC Name5-[[(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
SMILESNC(=O)c1c(Cc2csc(-c3csc4c(=O)cc(N5CCOCC5)oc34)c2)nc(N[C@H]2CCCC[C@H]2N)n2ncnc12
InChIInChI=1S/C28H30N8O4S2/c29-17-3-1-2-4-18(17)33-28-34-19(23(26(30)38)27-31-14-32-36(27)28)9-15-10-21(41-12-15)16-13-42-25-20(37)11-22(40-24(16)25)35-5-7-39-8-6-35/h10-14,17-18H,1-9,29H2,(H2,30,38)(H,33,34)/t17-,18+/m1/s1
InChIKeyJFEDTDNFYOZJNM-MSOLQXFVSA-N
XLogP3.23
TPSA166.90 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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-[[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-[[(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
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
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-[[(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-[[(2R)-2-aminocyclohexyl]amino]-7-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 44565681
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1c(Cc2csc(-c3csc4c(=O)cc(N5CCOCC5)oc34)c2)nc(N[C@H]2CCCC[C@H]2N)n2ncnc12.
What is the InChIKey of 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?
The InChIKey is JFEDTDNFYOZJNM-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H30N8O4S2/c29-17-3-1-2-4-18(17)33-28-34-19(23(26(30)38)27-31-14-32-36(27)28)9-15-10-21(41-12-15)16-13-42-25-20(37)11-22(40-24(16)25)35-5-7-39-8-6-35/h10-14,17-18H,1-9,29H2,(H2,30,38)(H,33,34)/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 606.73 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158898844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).