4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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

C60H81BClF7N12O6 — CID 158994348

About 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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

4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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 158994348) has the molecular formula C60H81BClF7N12O6 and a molecular weight of 1245.64 g/mol. Its IUPAC name is 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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: 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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: 158994348
• Molecular Formula: C60H81BClF7N12O6
• Molecular Weight: 1245.64 g/mol
• Exact Mass: 1244.61
• IUPAC Name: 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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(F)(F)C4)n3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.FC1(F)CCC(Nc2nc(Cl)cc(N3CCOCC3)n2)C1
• InChI: InChI=1S/C27H36F2N6O2.C20H28BF3N2O3.C13H17ClF2N4O/c1-3-19-7-9-35(17-19)26(36)31-20-5-4-18(2)22(14-20)23-15-24(34-10-12-37-13-11-34)33-25(32-23)30-21-6-8-27(28,29)16-21;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;14-10-7-11(20-3-5-21-6-4-20)19-12(18-10)17-9-1-2-13(15,16)8-9/h4-5,14-15,19,21H,3,6-13,16-17H2,1-2H3,(H,31,36)(H,30,32,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7,9H,1-6,8H2,(H,17,18,19)/t19-,21?;14-;/m10./s1
• InChIKey: JQOBUSDFEFAVTO-WJENIVOQSA-N
• XLogP: 11.82
• TPSA: 183.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.64
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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 158994348) is 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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(F)(F)C4)n3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.FC1(F)CCC(Nc2nc(Cl)cc(N3CCOCC3)n2)C1.

What is the InChIKey of 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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 JQOBUSDFEFAVTO-WJENIVOQSA-N. The full InChI is InChI=1S/C27H36F2N6O2.C20H28BF3N2O3.C13H17ClF2N4O/c1-3-19-7-9-35(17-19)26(36)31-20-5-4-18(2)22(14-20)23-15-24(34-10-12-37-13-11-34)33-25(32-23)30-21-6-8-27(28,29)16-21;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;14-10-7-11(20-3-5-21-6-4-20)19-12(18-10)17-9-1-2-13(15,16)8-9/h4-5,14-15,19,21H,3,6-13,16-17H2,1-2H3,(H,31,36)(H,30,32,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7,9H,1-6,8H2,(H,17,18,19)/t19-,21?;14-;/m10./s1.

What are the key properties of 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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?

4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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 1245.64 g/mol, XLogP of 11.82, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3,3-difluorocyclopentyl)-6-morpholin-4-ylpyrimidin-2-amine;(3R)-N-[3-[2-[(3,3-difluorocyclopentyl)amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-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 158994348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).