3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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

C60H85BClF3N12O8 — CID 158511754

About 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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

3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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 (PubChem CID 158511754) has the molecular formula C60H85BClF3N12O8 and a molecular weight of 1205.67 g/mol. Its IUPAC name is 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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.

Molecular Properties

• Compound Name: 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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
• PubChem CID: 158511754
• Molecular Formula: C60H85BClF3N12O8
• Molecular Weight: 1205.67 g/mol
• Exact Mass: 1204.63
• IUPAC Name: 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(NC4CCC(O)C4)n3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OC1CCC(Nc2nc(Cl)cc(N3CCOCC3)n2)C1
• InChI: InChI=1S/C27H38N6O3.C20H28BF3N2O3.C13H19ClN4O2/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/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)/t19-,20?,22?;14-;/m10./s1
• InChIKey: HLDLOCGOHDORPP-GEMOYEEWSA-N
• XLogP: 9.27
• TPSA: 224.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1205.67
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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?

The IUPAC name of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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 (CID 158511754) is 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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.

What is the SMILES notation for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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?

The canonical SMILES for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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 is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(NC4CCC(O)C4)n3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OC1CCC(Nc2nc(Cl)cc(N3CCOCC3)n2)C1.

What is the InChIKey of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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?

The InChIKey is HLDLOCGOHDORPP-GEMOYEEWSA-N. The full InChI is InChI=1S/C27H38N6O3.C20H28BF3N2O3.C13H19ClN4O2/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/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)/t19-,20?,22?;14-;/m10./s1.

What are the key properties of 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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?

3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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 has a molecular weight of 1205.67 g/mol, XLogP of 9.27, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]cyclopentan-1-ol;(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 is sourced from PubChem (CID 158511754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).