1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H24FN5O3 — CID 171466105

IUPAC1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1cc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)ccc1-c1ccc(O)c(-c2ccnc(N)n2)c1
InChIInChI=1S/C28H24FN5O3/c1-16-14-20(33-26(37)28(11-12-28)25(36)32-19-5-3-18(29)4-6-19)7-8-21(16)17-2-9-24(35)22(15-17)23-10-13-31-27(30)34-23/h2-10,13-15,35H,11-12H2,1H3,(H,32,36)(H,33,37)(H2,30,31,34)
InChIKeyIIJSBRVXUDKAEK-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.90
Rot. Bonds6

About 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 171466105) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID171466105
Molecular FormulaC28H24FN5O3
Molecular Weight497.53 g/mol
Exact Mass497.19
IUPAC Name1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1cc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)ccc1-c1ccc(O)c(-c2ccnc(N)n2)c1
InChIInChI=1S/C28H24FN5O3/c1-16-14-20(33-26(37)28(11-12-28)25(36)32-19-5-3-18(29)4-6-19)7-8-21(16)17-2-9-24(35)22(15-17)23-10-13-31-27(30)34-23/h2-10,13-15,35H,11-12H2,1H3,(H,32,36)(H,33,37)(H2,30,31,34)
InChIKeyIIJSBRVXUDKAEK-UHFFFAOYSA-N
XLogP4.90
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide 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

2-(2-aminopyrimidin-4-yl)-4-(3-fluoro-4-methylanilino)phenol
CID 142680327
1-N'-[3-fluoro-4-(4-hydroxy-3-pyrimidin-4-ylphenoxy)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 171466103
2-(2-aminopyrimidin-4-yl)-4-(4-hydroxyphenyl)phenol
CID 135482277
N-[4-(2-aminopyrimidin-4-yl)phenyl]-3-(4-fluorophenyl)propanamide
CID 143420632
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea
CID 118319509
4-(4-amino-3-fluoroanilino)-2-(2-aminopyrimidin-4-yl)phenol
CID 164863272
1-N,1-N'-bis(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;1-N,1-N'-diphenylcyclopropane-1,1-dicarboxamide;ethane
CID 159939709
ethane;1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 142389923
1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 58987988
1-N'-[4-fluoro-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 169075179
N-(4-fluorophenyl)-1-propanoylcyclopropane-1-carboxamide
CID 165143774
1-N'-(2,4-difluorophenyl)-1-N-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981437

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 171466105) is 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is Cc1cc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)ccc1-c1ccc(O)c(-c2ccnc(N)n2)c1.
What is the InChIKey of 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is IIJSBRVXUDKAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c1-16-14-20(33-26(37)28(11-12-28)25(36)32-19-5-3-18(29)4-6-19)7-8-21(16)17-2-9-24(35)22(15-17)23-10-13-31-27(30)34-23/h2-10,13-15,35H,11-12H2,1H3,(H,32,36)(H,33,37)(H2,30,31,34).
What are the key properties of 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 497.53 g/mol, XLogP of 4.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-3-methylphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 171466105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).