1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide

C28H26FN5O2 — CID 122287082

IUPAC1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)C4(c5ccc(F)cc5)CC4)cc3)n2)cc1
InChIInChI=1S/C28H26FN5O2/c1-18-17-25(31-21-11-13-24(36-2)14-12-21)34-27(30-18)33-23-9-7-22(8-10-23)32-26(35)28(15-16-28)19-3-5-20(29)6-4-19/h3-14,17H,15-16H2,1-2H3,(H,32,35)(H2,30,31,33,34)
InChIKeyGRKRUGSNINCTFZ-UHFFFAOYSA-N
MW483.55 g/mol
LogP6.09
Rot. Bonds8

About 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide

1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide (PubChem CID 122287082) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
PubChem CID122287082
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC Name1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)C4(c5ccc(F)cc5)CC4)cc3)n2)cc1
InChIInChI=1S/C28H26FN5O2/c1-18-17-25(31-21-11-13-24(36-2)14-12-21)34-27(30-18)33-23-9-7-22(8-10-23)32-26(35)28(15-16-28)19-3-5-20(29)6-4-19/h3-14,17H,15-16H2,1-2H3,(H,32,35)(H2,30,31,33,34)
InChIKeyGRKRUGSNINCTFZ-UHFFFAOYSA-N
XLogP6.09
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

2-cyclopentyl-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 27478141
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918608
2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 122287056
4-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930755
2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287097
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-propylthiadiazole-5-carboxamide
CID 122286996
N-[4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112917711
(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 121032279
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 122287106
1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112930619
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide (CID 122287082) is 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)C4(c5ccc(F)cc5)CC4)cc3)n2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
The InChIKey is GRKRUGSNINCTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-18-17-25(31-21-11-13-24(36-2)14-12-21)34-27(30-18)33-23-9-7-22(8-10-23)32-26(35)28(15-16-28)19-3-5-20(29)6-4-19/h3-14,17H,15-16H2,1-2H3,(H,32,35)(H2,30,31,33,34).
What are the key properties of 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide?
1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 122287082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).