4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride

C74H110BCl3F3N17O11S — CID 160944959

About 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride

4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride (PubChem CID 160944959) has the molecular formula C74H110BCl3F3N17O11S and a molecular weight of 1620.03 g/mol. Its IUPAC name is 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride
• PubChem CID: 160944959
• Molecular Formula: C74H110BCl3F3N17O11S
• Molecular Weight: 1620.03 g/mol
• Exact Mass: 1617.74
• IUPAC Name: 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(NC4CCC(O)C4)n3)c2)C1.CS(=O)(=O)c1nc(Cl)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.NC1CCC(N)C1.OC1CCC(Nc2nc(Cl)cc(N3CCOCC3)n2)C1
• InChI: InChI=1S/C27H38N6O3.C20H28BF3N2O3.C13H19ClN4O2.C9H12ClN3O3S.C5H12N2.ClH/c1-3-19-8-9-33(17-19)27(35)29-21-5-4-18(2)23(15-21)24-16-25(32-10-12-36-13-11-32)31-26(30-24)28-20-6-7-22(34)14-20;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;14-11-8-12(18-3-5-20-6-4-18)17-13(16-11)15-9-1-2-10(19)7-9;1-17(14,15)9-11-7(10)6-8(12-9)13-2-4-16-5-3-13;6-4-1-2-5(7)3-4;/h4-5,15-16,19-20,22,34H,3,6-14,17H2,1-2H3,(H,29,35)(H,28,30,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);8-10,19H,1-7H2,(H,15,16,17);6H,2-5H2,1H3;4-5H,1-3,6-7H2;1H/t19-,20?,22?;14-;;;;/m10..../s1
• InChIKey: SGBNBUYNRWJUNL-DXRSYUFYSA-N
• XLogP: 9.89
• TPSA: 348.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1620.03
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride?

The IUPAC name of 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride (CID 160944959) is 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride.

What is the SMILES notation for 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride?

The canonical SMILES for 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(NC4CCC(O)C4)n3)c2)C1.CS(=O)(=O)c1nc(Cl)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.NC1CCC(N)C1.OC1CCC(Nc2nc(Cl)cc(N3CCOCC3)n2)C1.

What is the InChIKey of 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride?

The InChIKey is SGBNBUYNRWJUNL-DXRSYUFYSA-N. The full InChI is InChI=1S/C27H38N6O3.C20H28BF3N2O3.C13H19ClN4O2.C9H12ClN3O3S.C5H12N2.ClH/c1-3-19-8-9-33(17-19)27(35)29-21-5-4-18(2)23(15-21)24-16-25(32-10-12-36-13-11-32)31-26(30-24)28-20-6-7-22(34)14-20;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;14-11-8-12(18-3-5-20-6-4-18)17-13(16-11)15-9-1-2-10(19)7-9;1-17(14,15)9-11-7(10)6-8(12-9)13-2-4-16-5-3-13;6-4-1-2-5(7)3-4;/h4-5,15-16,19-20,22,34H,3,6-14,17H2,1-2H3,(H,29,35)(H,28,30,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);8-10,19H,1-7H2,(H,15,16,17);6H,2-5H2,1H3;4-5H,1-3,6-7H2;1H/t19-,20?,22?;14-;;;;/m10..../s1.

What are the key properties of 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride?

4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride has a molecular weight of 1620.03 g/mol, XLogP of 9.89, 14 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;cyclopentane-1,3-diamine;(3R)-3-ethyl-N-[3-[2-[(3-hydroxycyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 160944959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).