[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane

C97H116ClN27O11S5 — CID 157051677

About [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane

[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 157051677) has the molecular formula C97H116ClN27O11S5 and a molecular weight of 2031.96 g/mol. Its IUPAC name is [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
• PubChem CID: 157051677
• Molecular Formula: C97H116ClN27O11S5
• Molecular Weight: 2031.96 g/mol
• Exact Mass: 2029.76
• IUPAC Name: [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
• SMILES: COc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(C#N)nc3c2C=CC3)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(Cl)nc3c2C=CC3)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3c2C=NC3)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2
• InChI: InChI=1S/C20H22N6O2S.C20H25N5O3S.C20H25N5O2S.C19H22ClN5O2S.C18H22N6O2S/c1-13-12-28-8-7-26(13)19-10-18(25-29(2,3)27)23-20(24-19)16-9-14(11-21)22-17-6-4-5-15(16)17;1-13-12-28-9-8-25(13)18-11-17(24-29(3,4)26)22-20(23-18)15-10-19(27-2)21-16-7-5-6-14(15)16;1-13-10-16(15-6-5-7-17(15)21-13)20-22-18(24-28(3,4)26)11-19(23-20)25-8-9-27-12-14(25)2;1-12-11-27-8-7-25(12)18-10-17(24-28(2,3)26)22-19(23-18)14-9-16(20)21-15-6-4-5-13(14)15;1-12-11-26-7-6-24(12)17-8-16(23-27(2,3)25)21-18(22-17)13-4-5-20-15-10-19-9-14(13)15/h4-5,9-10,13H,6-8,12H2,1-3H3;5-6,10-11,13H,7-9,12H2,1-4H3;5-6,10-11,14H,7-9,12H2,1-4H3;4-5,9-10,12H,6-8,11H2,1-3H3;4-5,8-9,12H,6-7,10-11H2,1-3H3/t2*13-;14-;2*12-/m11111/s1
• InChIKey: AAGYMMWQCOZJHL-MDQBKPCSSA-N
• XLogP: 13.67
• TPSA: 448.23 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 16
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.96
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?

The IUPAC name of [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (CID 157051677) is [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

What is the SMILES notation for [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?

The canonical SMILES for [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is COc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(C#N)nc3c2C=CC3)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(Cl)nc3c2C=CC3)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3c2C=NC3)n1.Cc1cc(-c2nc(N=S(C)(C)=O)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2.

What is the InChIKey of [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?

The InChIKey is AAGYMMWQCOZJHL-MDQBKPCSSA-N. The full InChI is InChI=1S/C20H22N6O2S.C20H25N5O3S.C20H25N5O2S.C19H22ClN5O2S.C18H22N6O2S/c1-13-12-28-8-7-26(13)19-10-18(25-29(2,3)27)23-20(24-19)16-9-14(11-21)22-17-6-4-5-15(16)17;1-13-12-28-9-8-25(13)18-11-17(24-29(3,4)26)22-20(23-18)15-10-19(27-2)21-16-7-5-6-14(15)16;1-13-10-16(15-6-5-7-17(15)21-13)20-22-18(24-28(3,4)26)11-19(23-20)25-8-9-27-12-14(25)2;1-12-11-27-8-7-25(12)18-10-17(24-28(2,3)26)22-19(23-18)14-9-16(20)21-15-6-4-5-13(14)15;1-12-11-26-7-6-24(12)17-8-16(23-27(2,3)25)21-18(22-17)13-4-5-20-15-10-19-9-14(13)15/h4-5,9-10,13H,6-8,12H2,1-3H3;5-6,10-11,13H,7-9,12H2,1-4H3;5-6,10-11,14H,7-9,12H2,1-4H3;4-5,9-10,12H,6-8,11H2,1-3H3;4-5,8-9,12H,6-7,10-11H2,1-3H3/t2*13-;14-;2*12-/m11111/s1.

What are the key properties of [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?

[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 2031.96 g/mol, XLogP of 13.67, 16 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[2-(2-methyl-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(7H-pyrrolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-7H-cyclopenta[b]pyridine-2-carbonitrile;[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 157051677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).