4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate

C102H102N20O13S2 — CID 158145739

IUPAC4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)nc1-c1ccccc1.COC(=O)c1ccc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)nc1.Nc1ncc(-c2ccc(C3(C(=O)Nc4ccc(N5CCOCC5)cc4)CCOCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4nc(-c5ccccc5)cs4)CCOCC3)cc2)cn1
InChIInChI=1S/C28H27N5O4S.C26H29N5O3.C25H23N5O2S.C23H23N5O4/c1-2-37-24(34)23-22(19-6-4-3-5-7-19)32-27(38-23)33-25(35)28(12-14-36-15-13-28)21-10-8-18(9-11-21)20-16-30-26(29)31-17-20;27-25-28-17-20(18-29-25)19-1-3-21(4-2-19)26(9-13-33-14-10-26)24(32)30-22-5-7-23(8-6-22)31-11-15-34-16-12-31;26-23-27-14-19(15-28-23)17-6-8-20(9-7-17)25(10-12-32-13-11-25)22(31)30-24-29-21(16-33-24)18-4-2-1-3-5-18;1-31-20(29)16-4-7-19(25-12-16)28-21(30)23(8-10-32-11-9-23)18-5-2-15(3-6-18)17-13-26-22(24)27-14-17/h3-11,16-17H,2,12-15H2,1H3,(H2,29,30,31)(H,32,33,35);1-8,17-18H,9-16H2,(H,30,32)(H2,27,28,29);1-9,14-16H,10-13H2,(H2,26,27,28)(H,29,30,31);2-7,12-14H,8-11H2,1H3,(H2,24,26,27)(H,25,28,30)
InChIKeyFUMLXKQYQCQPON-UHFFFAOYSA-N
MW1880.20 g/mol
LogP15.09
Rot. Bonds22

About 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate (PubChem CID 158145739) has the molecular formula C102H102N20O13S2 and a molecular weight of 1880.20 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate
PubChem CID158145739
Molecular FormulaC102H102N20O13S2
Molecular Weight1880.20 g/mol
Exact Mass1878.74
IUPAC Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)nc1-c1ccccc1.COC(=O)c1ccc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)nc1.Nc1ncc(-c2ccc(C3(C(=O)Nc4ccc(N5CCOCC5)cc4)CCOCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4nc(-c5ccccc5)cs4)CCOCC3)cc2)cn1
InChIInChI=1S/C28H27N5O4S.C26H29N5O3.C25H23N5O2S.C23H23N5O4/c1-2-37-24(34)23-22(19-6-4-3-5-7-19)32-27(38-23)33-25(35)28(12-14-36-15-13-28)21-10-8-18(9-11-21)20-16-30-26(29)31-17-20;27-25-28-17-20(18-29-25)19-1-3-21(4-2-19)26(9-13-33-14-10-26)24(32)30-22-5-7-23(8-6-22)31-11-15-34-16-12-31;26-23-27-14-19(15-28-23)17-6-8-20(9-7-17)25(10-12-32-13-11-25)22(31)30-24-29-21(16-33-24)18-4-2-1-3-5-18;1-31-20(29)16-4-7-19(25-12-16)28-21(30)23(8-10-32-11-9-23)18-5-2-15(3-6-18)17-13-26-22(24)27-14-17/h3-11,16-17H,2,12-15H2,1H3,(H2,29,30,31)(H,32,33,35);1-8,17-18H,9-16H2,(H,30,32)(H2,27,28,29);1-9,14-16H,10-13H2,(H2,26,27,28)(H,29,30,31);2-7,12-14H,8-11H2,1H3,(H2,24,26,27)(H,25,28,30)
InChIKeyFUMLXKQYQCQPON-UHFFFAOYSA-N
XLogP15.09
TPSA464.26 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001880.20
LogP ≤ 515.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate 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-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate?
The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate (CID 158145739) is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate?
The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate is CCOC(=O)c1sc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)nc1-c1ccccc1.COC(=O)c1ccc(NC(=O)C2(c3ccc(-c4cnc(N)nc4)cc3)CCOCC2)nc1.Nc1ncc(-c2ccc(C3(C(=O)Nc4ccc(N5CCOCC5)cc4)CCOCC3)cc2)cn1.Nc1ncc(-c2ccc(C3(C(=O)Nc4nc(-c5ccccc5)cs4)CCOCC3)cc2)cn1.
What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate?
The InChIKey is FUMLXKQYQCQPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S.C26H29N5O3.C25H23N5O2S.C23H23N5O4/c1-2-37-24(34)23-22(19-6-4-3-5-7-19)32-27(38-23)33-25(35)28(12-14-36-15-13-28)21-10-8-18(9-11-21)20-16-30-26(29)31-17-20;27-25-28-17-20(18-29-25)19-1-3-21(4-2-19)26(9-13-33-14-10-26)24(32)30-22-5-7-23(8-6-22)31-11-15-34-16-12-31;26-23-27-14-19(15-28-23)17-6-8-20(9-7-17)25(10-12-32-13-11-25)22(31)30-24-29-21(16-33-24)18-4-2-1-3-5-18;1-31-20(29)16-4-7-19(25-12-16)28-21(30)23(8-10-32-11-9-23)18-5-2-15(3-6-18)17-13-26-22(24)27-14-17/h3-11,16-17H,2,12-15H2,1H3,(H2,29,30,31)(H,32,33,35);1-8,17-18H,9-16H2,(H,30,32)(H2,27,28,29);1-9,14-16H,10-13H2,(H2,26,27,28)(H,29,30,31);2-7,12-14H,8-11H2,1H3,(H2,24,26,27)(H,25,28,30).
What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate?
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate has a molecular weight of 1880.20 g/mol, XLogP of 15.09, 22 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)oxane-4-carboxamide;4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;ethyl 2-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;methyl 6-[[4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carbonyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 158145739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).