3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol

C22H24F3N5O2 — CID 142729633

IUPAC3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol
SMILESCc1noc(C)c1-c1nc(-c2cc(O)ccc2C(F)(F)F)nc(NC2CCNCC2)c1C
InChIInChI=1S/C22H24F3N5O2/c1-11-19(18-12(2)30-32-13(18)3)28-21(29-20(11)27-14-6-8-26-9-7-14)16-10-15(31)4-5-17(16)22(23,24)25/h4-5,10,14,26,31H,6-9H2,1-3H3,(H,27,28,29)
InChIKeyHDMHHLWHNVRGON-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.61
Rot. Bonds4

About 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol

3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol (PubChem CID 142729633) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol
PubChem CID142729633
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol
SMILESCc1noc(C)c1-c1nc(-c2cc(O)ccc2C(F)(F)F)nc(NC2CCNCC2)c1C
InChIInChI=1S/C22H24F3N5O2/c1-11-19(18-12(2)30-32-13(18)3)28-21(29-20(11)27-14-6-8-26-9-7-14)16-10-15(31)4-5-17(16)22(23,24)25/h4-5,10,14,26,31H,6-9H2,1-3H3,(H,27,28,29)
InChIKeyHDMHHLWHNVRGON-UHFFFAOYSA-N
XLogP4.61
TPSA96.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenoxy]-3-(methylamino)propan-2-ol
CID 118883988
4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol
CID 90426044
3-[4-[[(2S,4S)-1-cyclopropyl-2-methylpiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-methylphenol
CID 146777907
methyl 4-[[2-[5-[(2R)-3-amino-2-hydroxybutoxy]-2-(trifluoromethyl)phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 90426590
4-chloro-3-[4-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol
CID 130347387
N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]-4-fluorophenyl]methyl]-N-methylethane-1,2-diamine
CID 146188315
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881027
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-methoxycyclobutyl)-2,5-dimethylpyrimidin-4-amine
CID 90454038
2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(oxolan-3-yl)pyrimidin-4-amine
CID 144707901
4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;(2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol;4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol;2-[2-chloro-5-[[(2R)-oxiran-2-yl]methoxy]phenyl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine;hydrochloride
CID 160733834
2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-N-(5-methyloxolan-3-yl)pyrimidin-4-amine
CID 144708043

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol?
The IUPAC name of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol (CID 142729633) is 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol is Cc1noc(C)c1-c1nc(-c2cc(O)ccc2C(F)(F)F)nc(NC2CCNCC2)c1C.
What is the InChIKey of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol?
The InChIKey is HDMHHLWHNVRGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-11-19(18-12(2)30-32-13(18)3)28-21(29-20(11)27-14-6-8-26-9-7-14)16-10-15(31)4-5-17(16)22(23,24)25/h4-5,10,14,26,31H,6-9H2,1-3H3,(H,27,28,29).
What are the key properties of 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol?
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol has a molecular weight of 447.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 142729633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).