4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

C27H26F3N7O3 — CID 144863531

IUPAC4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1Oc1cc(Nc2cnoc2)ncn1
InChIInChI=1S/C27H26F3N7O3/c1-17-2-3-18(10-23(17)40-25-12-24(32-16-33-25)35-21-13-34-39-15-21)26(38)36-20-5-4-19(22(11-20)27(28,29)30)14-37-8-6-31-7-9-37/h2-5,10-13,15-16,31H,6-9,14H2,1H3,(H,36,38)(H,32,33,35)
InChIKeyPZSDQKSDFDHYNJ-UHFFFAOYSA-N
MW553.55 g/mol
LogP4.99
Rot. Bonds8

About 4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 144863531) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID144863531
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1Oc1cc(Nc2cnoc2)ncn1
InChIInChI=1S/C27H26F3N7O3/c1-17-2-3-18(10-23(17)40-25-12-24(32-16-33-25)35-21-13-34-39-15-21)26(38)36-20-5-4-19(22(11-20)27(28,29)30)14-37-8-6-31-7-9-37/h2-5,10-13,15-16,31H,6-9,14H2,1H3,(H,36,38)(H,32,33,35)
InChIKeyPZSDQKSDFDHYNJ-UHFFFAOYSA-N
XLogP4.99
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

NG-25
CID 53340664
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
2-(Methylamino)pyrimidine 56
CID 23646934
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 118152442
3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 58522553
2-methyl-3-[[5-methyl-3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 44418993
N-[4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
CID 117072047
B-Raf inhibitor
CID 71254032
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46208737
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[6-(prop-2-enoylamino)pyrimidin-4-yl]oxybenzamide
CID 91810291
3-(6-aminopyrimidin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 118139872

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (CID 144863531) is 4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1Oc1cc(Nc2cnoc2)ncn1.
What is the InChIKey of 4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PZSDQKSDFDHYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-17-2-3-18(10-23(17)40-25-12-24(32-16-33-25)35-21-13-34-39-15-21)26(38)36-20-5-4-19(22(11-20)27(28,29)30)14-37-8-6-31-7-9-37/h2-5,10-13,15-16,31H,6-9,14H2,1H3,(H,36,38)(H,32,33,35).
What are the key properties of 4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 553.55 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[6-(1,2-oxazol-4-ylamino)pyrimidin-4-yl]oxy-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 144863531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).