6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C55H72ClF7N12O4 — CID 158240728

IUPAC6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4CCC(F)(F)C4)nc(N4CCOCC4)n3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1C.FC1(F)CCC(Nc2cc(Cl)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C27H36F2N6O2.C15H19F3N2O.C13H17ClF2N4O/c1-3-19-7-9-35(17-19)26(36)31-20-5-4-18(2)22(14-20)23-15-24(30-21-6-8-27(28,29)16-21)33-25(32-23)34-10-12-37-13-11-34;1-10-3-4-13(7-11(10)2)19-14(21)20-6-5-12(9-20)8-15(16,17)18;14-10-7-11(17-9-1-2-13(15,16)8-9)19-12(18-10)20-3-5-21-6-4-20/h4-5,14-15,19,21H,3,6-13,16-17H2,1-2H3,(H,31,36)(H,30,32,33);3-4,7,12H,5-6,8-9H2,1-2H3,(H,19,21);7,9H,1-6,8H2,(H,17,18,19)/t19-,21?;12-;/m10./s1
InChIKeyGFMSOGLEXQQKRL-MXTAPNQCSA-N
MW1133.70 g/mol
LogP11.83
Rot. Bonds11

About 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 158240728) has the molecular formula C55H72ClF7N12O4 and a molecular weight of 1133.70 g/mol. Its IUPAC name is 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID158240728
Molecular FormulaC55H72ClF7N12O4
Molecular Weight1133.70 g/mol
Exact Mass1132.54
IUPAC Name6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4CCC(F)(F)C4)nc(N4CCOCC4)n3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1C.FC1(F)CCC(Nc2cc(Cl)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C27H36F2N6O2.C15H19F3N2O.C13H17ClF2N4O/c1-3-19-7-9-35(17-19)26(36)31-20-5-4-18(2)22(14-20)23-15-24(30-21-6-8-27(28,29)16-21)33-25(32-23)34-10-12-37-13-11-34;1-10-3-4-13(7-11(10)2)19-14(21)20-6-5-12(9-20)8-15(16,17)18;14-10-7-11(17-9-1-2-13(15,16)8-9)19-12(18-10)20-3-5-21-6-4-20/h4-5,14-15,19,21H,3,6-13,16-17H2,1-2H3,(H,31,36)(H,30,32,33);3-4,7,12H,5-6,8-9H2,1-2H3,(H,19,21);7,9H,1-6,8H2,(H,17,18,19)/t19-,21?;12-;/m10./s1
InChIKeyGFMSOGLEXQQKRL-MXTAPNQCSA-N
XLogP11.83
TPSA165.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.70
LogP ≤ 511.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11098031, Example 7
CID 156296949
US11098031, Example 8
CID 156297256
US11098031, Example 3
CID 156297327
US11098031, Example 2
CID 156297485
US11098031, Example 1
CID 156297506
1-[3-Chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[1-[5-[[4-[3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 123953712
1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]-3-[(3S)-1-[5-[[4-[(3S)-3-[[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrrolidin-1-yl]pyrimidin-2-yl]-methylamino]-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 144820184
N-[3-[6-[[(1S)-3,3-difluorocyclopentyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 156296973
N-[3-[2-[[(1S)-3,3-difluorocyclopentyl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 156297468
(3S)-N-[3-[2-[[(1S)-3,3-difluorocyclopentyl]amino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 156315675
N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide
CID 156315686
(3R)-N-[3-[6-[[(1S)-3,3-difluorocyclopentyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide
CID 157869859

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 158240728) is 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC4CCC(F)(F)C4)nc(N4CCOCC4)n3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1C.FC1(F)CCC(Nc2cc(Cl)nc(N3CCOCC3)n2)C1.
What is the InChIKey of 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is GFMSOGLEXQQKRL-MXTAPNQCSA-N. The full InChI is InChI=1S/C27H36F2N6O2.C15H19F3N2O.C13H17ClF2N4O/c1-3-19-7-9-35(17-19)26(36)31-20-5-4-18(2)22(14-20)23-15-24(30-21-6-8-27(28,29)16-21)33-25(32-23)34-10-12-37-13-11-34;1-10-3-4-13(7-11(10)2)19-14(21)20-6-5-12(9-20)8-15(16,17)18;14-10-7-11(17-9-1-2-13(15,16)8-9)19-12(18-10)20-3-5-21-6-4-20/h4-5,14-15,19,21H,3,6-13,16-17H2,1-2H3,(H,31,36)(H,30,32,33);3-4,7,12H,5-6,8-9H2,1-2H3,(H,19,21);7,9H,1-6,8H2,(H,17,18,19)/t19-,21?;12-;/m10./s1.
What are the key properties of 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 1133.70 g/mol, XLogP of 11.83, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,3-difluorocyclopentyl)-2-morpholin-4-ylpyrimidin-4-amine;(3R)-N-[3-[6-[(3,3-difluorocyclopentyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-(3,4-dimethylphenyl)-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 158240728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).