N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide

C26H24FN5O2 — CID 122287403

IUPACN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)n1
InChIInChI=1S/C26H24FN5O2/c1-17-15-24(32(2)3)31-26(28-17)30-21-11-9-20(10-12-21)29-25(33)18-5-4-6-23(16-18)34-22-13-7-19(27)8-14-22/h4-16H,1-3H3,(H,29,33)(H,28,30,31)
InChIKeyPOWIGISGEGWVRA-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.78
Rot. Bonds7

About N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide

N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide (PubChem CID 122287403) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide
PubChem CID122287403
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC NameN-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)n1
InChIInChI=1S/C26H24FN5O2/c1-17-15-24(32(2)3)31-26(28-17)30-21-11-9-20(10-12-21)29-25(33)18-5-4-6-23(16-18)34-22-13-7-19(27)8-14-22/h4-16H,1-3H3,(H,29,33)(H,28,30,31)
InChIKeyPOWIGISGEGWVRA-UHFFFAOYSA-N
XLogP5.78
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
Cdk7-IN-25
CID 122550796
N-(4-{[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)-3-methoxybenzamide
CID 27478437
N-[4-(4-Dimethylamino-quinazolin-2-ylamino)-cyclohexyl]-3,5-dimethoxy-benzamide
CID 44390726
N-(2-aminophenyl)-4-((4-(3-(2-(dimethylamino)ethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570975
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-4-(trifluoromethoxy)benzamide
CID 45485018
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3-methoxybenzamide
CID 45485028
4-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 49781000
4-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]benzamide
CID 53318738
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3,5-dimethoxybenzamide
CID 69787126
N-[6-(difluoromethyl)pyridin-2-yl]-3-fluoro-5-pyrimidin-5-yloxybenzamide
CID 69936867

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide?
The IUPAC name of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide (CID 122287403) is N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide is Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)n1.
What is the InChIKey of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide?
The InChIKey is POWIGISGEGWVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-17-15-24(32(2)3)31-26(28-17)30-21-11-9-20(10-12-21)29-25(33)18-5-4-6-23(16-18)34-22-13-7-19(27)8-14-22/h4-16H,1-3H3,(H,29,33)(H,28,30,31).
What are the key properties of N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide?
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide has a molecular weight of 457.51 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-fluorophenoxy)benzamide is sourced from PubChem (CID 122287403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).