[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane

C101H121FN26O13S5 — CID 162047928

IUPAC[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)C2COC2)nc(-c2cncc3c2C=CC3)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccc3c2N=CC3)n1.C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2COC2)nc(-c2cncc3c2C=CC3)n1.C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2COC2)nc(-c2cncc3c2C=CC3)n1.Cc1cc2ncn(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)c2cc1F
InChIInChI=1S/3C21H25N5O3S.C19H23FN6O2S.C19H23N5O2S/c3*1-14-11-28-7-6-26(14)20-8-19(25-30(2,27)16-12-29-13-16)23-21(24-20)18-10-22-9-15-4-3-5-17(15)18;1-12-7-15-16(8-14(12)20)26(11-21-15)19-22-17(24-29(3,4)27)9-18(23-19)25-5-6-28-10-13(25)2;1-13-12-26-10-9-24(13)17-11-16(23-27(2,3)25)21-19(22-17)15-6-4-5-14-7-8-20-18(14)15/h3*3,5,8-10,14,16H,4,6-7,11-13H2,1-2H3;7-9,11,13H,5-6,10H2,1-4H3;4-6,8,11,13H,7,9-10,12H2,1-3H3/t14-,30?;14-,30+;14-,30-;2*13-/m11111/s1
InChIKeyYYDNGMICMVAAJR-ROLSIZSDSA-N
MW2086.58 g/mol
LogP13.22
Rot. Bonds18

About [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane

[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 162047928) has the molecular formula C101H121FN26O13S5 and a molecular weight of 2086.58 g/mol. Its IUPAC name is [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID162047928
Molecular FormulaC101H121FN26O13S5
Molecular Weight2086.58 g/mol
Exact Mass2084.82
IUPAC Name[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)C2COC2)nc(-c2cncc3c2C=CC3)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccc3c2N=CC3)n1.C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2COC2)nc(-c2cncc3c2C=CC3)n1.C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2COC2)nc(-c2cncc3c2C=CC3)n1.Cc1cc2ncn(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)c2cc1F
InChIInChI=1S/3C21H25N5O3S.C19H23FN6O2S.C19H23N5O2S/c3*1-14-11-28-7-6-26(14)20-8-19(25-30(2,27)16-12-29-13-16)23-21(24-20)18-10-22-9-15-4-3-5-17(15)18;1-12-7-15-16(8-14(12)20)26(11-21-15)19-22-17(24-29(3,4)27)9-18(23-19)25-5-6-28-10-13(25)2;1-13-12-26-10-9-24(13)17-11-16(23-27(2,3)25)21-19(22-17)15-6-4-5-14-7-8-20-18(14)15/h3*3,5,8-10,14,16H,4,6-7,11-13H2,1-2H3;7-9,11,13H,5-6,10H2,1-4H3;4-6,8,11,13H,7,9-10,12H2,1-3H3/t14-,30?;14-,30+;14-,30-;2*13-/m11111/s1
InChIKeyYYDNGMICMVAAJR-ROLSIZSDSA-N
XLogP13.22
TPSA434.94 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds18
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002086.58
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (CID 162047928) is [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2COC2)nc(-c2cncc3c2C=CC3)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccc3c2N=CC3)n1.C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2COC2)nc(-c2cncc3c2C=CC3)n1.C[C@@H]1COCCN1c1cc(N=[S@](C)(=O)C2COC2)nc(-c2cncc3c2C=CC3)n1.Cc1cc2ncn(-c3nc(N=S(C)(C)=O)cc(N4CCOC[C@H]4C)n3)c2cc1F.
What is the InChIKey of [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is YYDNGMICMVAAJR-ROLSIZSDSA-N. The full InChI is InChI=1S/3C21H25N5O3S.C19H23FN6O2S.C19H23N5O2S/c3*1-14-11-28-7-6-26(14)20-8-19(25-30(2,27)16-12-29-13-16)23-21(24-20)18-10-22-9-15-4-3-5-17(15)18;1-12-7-15-16(8-14(12)20)26(11-21-15)19-22-17(24-29(3,4)27)9-18(23-19)25-5-6-28-10-13(25)2;1-13-12-26-10-9-24(13)17-11-16(23-27(2,3)25)21-19(22-17)15-6-4-5-14-7-8-20-18(14)15/h3*3,5,8-10,14,16H,4,6-7,11-13H2,1-2H3;7-9,11,13H,5-6,10H2,1-4H3;4-6,8,11,13H,7,9-10,12H2,1-3H3/t14-,30?;14-,30+;14-,30-;2*13-/m11111/s1.
What are the key properties of [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 2086.58 g/mol, XLogP of 13.22, 18 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(7H-cyclopenta[c]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-(oxetan-3-yl)-oxo-λ6-sulfane;[2-(6-fluoro-5-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(3H-indol-7-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 162047928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).