(3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

C93H120Cl2N20O14S4 — CID 161040261

IUPAC(3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCCOc1cc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2.COc1cc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2.C[C@@H]1COCCN1c1cc(C2CCN(S(C)(=O)=O)CC2)nc(-c2cc(Cl)nc3c2C=CC3)n1.Cc1cc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cc(N3CCOC[C@H]3C)n2)cc(Cl)n1
InChIInChI=1S/C25H33N5O4S.C24H31N5O4S.C23H28ClN5O3S.C21H28ClN5O3S/c1-4-34-24-14-20(19-6-5-7-21(19)26-24)25-27-22(18-8-10-29(11-9-18)35(3,31)32)15-23(28-25)30-12-13-33-16-17(30)2;1-16-15-33-12-11-29(16)22-14-21(17-7-9-28(10-8-17)34(3,30)31)26-24(27-22)19-13-23(32-2)25-20-6-4-5-18(19)20;1-15-14-32-11-10-29(15)22-13-20(16-6-8-28(9-7-16)33(2,30)31)26-23(27-22)18-12-21(24)25-19-5-3-4-17(18)19;1-14-10-17(11-19(22)23-14)21-24-18(16-4-6-26(7-5-16)31(3,28)29)12-20(25-21)27-8-9-30-13-15(27)2/h5-6,14-15,17-18H,4,7-13,16H2,1-3H3;4-5,13-14,16-17H,6-12,15H2,1-3H3;3-4,12-13,15-16H,5-11,14H2,1-2H3;10-12,15-16H,4-9,13H2,1-3H3/t17-;16-;2*15-/m1111/s1
InChIKeyUAUDKEDWZKHQIA-JQZZDUNXSA-N
MW1941.28 g/mol
LogP11.34
Rot. Bonds19

About (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 161040261) has the molecular formula C93H120Cl2N20O14S4 and a molecular weight of 1941.28 g/mol. Its IUPAC name is (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID161040261
Molecular FormulaC93H120Cl2N20O14S4
Molecular Weight1941.28 g/mol
Exact Mass1938.76
IUPAC Name(3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESCCOc1cc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2.COc1cc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2.C[C@@H]1COCCN1c1cc(C2CCN(S(C)(=O)=O)CC2)nc(-c2cc(Cl)nc3c2C=CC3)n1.Cc1cc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cc(N3CCOC[C@H]3C)n2)cc(Cl)n1
InChIInChI=1S/C25H33N5O4S.C24H31N5O4S.C23H28ClN5O3S.C21H28ClN5O3S/c1-4-34-24-14-20(19-6-5-7-21(19)26-24)25-27-22(18-8-10-29(11-9-18)35(3,31)32)15-23(28-25)30-12-13-33-16-17(30)2;1-16-15-33-12-11-29(16)22-14-21(17-7-9-28(10-8-17)34(3,30)31)26-24(27-22)19-13-23(32-2)25-20-6-4-5-18(19)20;1-15-14-32-11-10-29(15)22-13-20(16-6-8-28(9-7-16)33(2,30)31)26-23(27-22)18-12-21(24)25-19-5-3-4-17(18)19;1-14-10-17(11-19(22)23-14)21-24-18(16-4-6-26(7-5-16)31(3,28)29)12-20(25-21)27-8-9-30-13-15(27)2/h5-6,14-15,17-18H,4,7-13,16H2,1-3H3;4-5,13-14,16-17H,6-12,15H2,1-3H3;3-4,12-13,15-16H,5-11,14H2,1-2H3;10-12,15-16H,4-9,13H2,1-3H3/t17-;16-;2*15-/m1111/s1
InChIKeyUAUDKEDWZKHQIA-JQZZDUNXSA-N
XLogP11.34
TPSA372.54 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001941.28
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 161040261) is (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is CCOc1cc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2.COc1cc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cc(N3CCOC[C@H]3C)n2)c2c(n1)CC=C2.C[C@@H]1COCCN1c1cc(C2CCN(S(C)(=O)=O)CC2)nc(-c2cc(Cl)nc3c2C=CC3)n1.Cc1cc(-c2nc(C3CCN(S(C)(=O)=O)CC3)cc(N3CCOC[C@H]3C)n2)cc(Cl)n1.
What is the InChIKey of (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is UAUDKEDWZKHQIA-JQZZDUNXSA-N. The full InChI is InChI=1S/C25H33N5O4S.C24H31N5O4S.C23H28ClN5O3S.C21H28ClN5O3S/c1-4-34-24-14-20(19-6-5-7-21(19)26-24)25-27-22(18-8-10-29(11-9-18)35(3,31)32)15-23(28-25)30-12-13-33-16-17(30)2;1-16-15-33-12-11-29(16)22-14-21(17-7-9-28(10-8-17)34(3,30)31)26-24(27-22)19-13-23(32-2)25-20-6-4-5-18(19)20;1-15-14-32-11-10-29(15)22-13-20(16-6-8-28(9-7-16)33(2,30)31)26-23(27-22)18-12-21(24)25-19-5-3-4-17(18)19;1-14-10-17(11-19(22)23-14)21-24-18(16-4-6-26(7-5-16)31(3,28)29)12-20(25-21)27-8-9-30-13-15(27)2/h5-6,14-15,17-18H,4,7-13,16H2,1-3H3;4-5,13-14,16-17H,6-12,15H2,1-3H3;3-4,12-13,15-16H,5-11,14H2,1-2H3;10-12,15-16H,4-9,13H2,1-3H3/t17-;16-;2*15-/m1111/s1.
What are the key properties of (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 1941.28 g/mol, XLogP of 11.34, 19 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-chloro-6-methyl-4-pyridinyl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-ethoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine;(3R)-4-[2-(2-methoxy-7H-cyclopenta[b]pyridin-4-yl)-6-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 161040261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).