[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile

C79H76ClF5N16O9 — CID 158355177

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile
SMILESCCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl.N#Cc1cccc(C2=CCc3ncnc(N4CCOCC4)c32)c1.O=C(Cc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1
InChIInChI=1S/C25H19FN2O2.C19H21F4N5O3.C18H16N4O.C17H20ClN5O3/c26-25-15-21(10-12-28-25)20-8-9-24(30-17-18-5-2-1-3-6-18)22(14-20)23(29)13-19-7-4-11-27-16-19;1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28;19-11-13-2-1-3-14(10-13)15-4-5-16-17(15)18(21-12-20-16)22-6-8-23-9-7-22;1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h1-12,14-16H,13,17H2;8-10H,3-7H2,1-2H3,(H2,24,25,26,27);1-4,10,12H,5-9H2;3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
InChIKeyGSUBKECDEFJUOS-UHFFFAOYSA-N
MW1524.02 g/mol
LogP13.15
Rot. Bonds20

About [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile (PubChem CID 158355177) has the molecular formula C79H76ClF5N16O9 and a molecular weight of 1524.02 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile
PubChem CID158355177
Molecular FormulaC79H76ClF5N16O9
Molecular Weight1524.02 g/mol
Exact Mass1522.56
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile
SMILESCCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl.N#Cc1cccc(C2=CCc3ncnc(N4CCOCC4)c32)c1.O=C(Cc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1
InChIInChI=1S/C25H19FN2O2.C19H21F4N5O3.C18H16N4O.C17H20ClN5O3/c26-25-15-21(10-12-28-25)20-8-9-24(30-17-18-5-2-1-3-6-18)22(14-20)23(29)13-19-7-4-11-27-16-19;1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28;19-11-13-2-1-3-14(10-13)15-4-5-16-17(15)18(21-12-20-16)22-6-8-23-9-7-22;1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h1-12,14-16H,13,17H2;8-10H,3-7H2,1-2H3,(H2,24,25,26,27);1-4,10,12H,5-9H2;3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)
InChIKeyGSUBKECDEFJUOS-UHFFFAOYSA-N
XLogP13.15
TPSA291.34 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.02
LogP ≤ 513.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile (CID 158355177) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile is CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl.N#Cc1cccc(C2=CCc3ncnc(N4CCOCC4)c32)c1.O=C(Cc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile?
The InChIKey is GSUBKECDEFJUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O2.C19H21F4N5O3.C18H16N4O.C17H20ClN5O3/c26-25-15-21(10-12-28-25)20-8-9-24(30-17-18-5-2-1-3-6-18)22(14-20)23(29)13-19-7-4-11-27-16-19;1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28;19-11-13-2-1-3-14(10-13)15-4-5-16-17(15)18(21-12-20-16)22-6-8-23-9-7-22;1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h1-12,14-16H,13,17H2;8-10H,3-7H2,1-2H3,(H2,24,25,26,27);1-4,10,12H,5-9H2;3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22).
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile has a molecular weight of 1524.02 g/mol, XLogP of 13.15, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone;[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;1-[5-(2-fluoro-4-pyridinyl)-2-phenylmethoxyphenyl]-2-pyridin-3-ylethanone;3-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-5-yl)benzonitrile is sourced from PubChem (CID 158355177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).