4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol

C21H22ClF2N5O2 — CID 90426044

IUPAC4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol
SMILESCc1noc(C)c1-c1nc(-c2cc(O)ccc2Cl)nc(NC2CCNCC2(F)F)c1C
InChIInChI=1S/C21H22ClF2N5O2/c1-10-18(17-11(2)29-31-12(17)3)27-20(14-8-13(30)4-5-15(14)22)28-19(10)26-16-6-7-25-9-21(16,23)24/h4-5,8,16,25,30H,6-7,9H2,1-3H3,(H,26,27,28)
InChIKeyALHNODKZKHAXQW-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.49
Rot. Bonds4

About 4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol

4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol (PubChem CID 90426044) has the molecular formula C21H22ClF2N5O2 and a molecular weight of 449.89 g/mol. Its IUPAC name is 4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol
PubChem CID90426044
Molecular FormulaC21H22ClF2N5O2
Molecular Weight449.89 g/mol
Exact Mass449.14
IUPAC Name4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol
SMILESCc1noc(C)c1-c1nc(-c2cc(O)ccc2Cl)nc(NC2CCNCC2(F)F)c1C
InChIInChI=1S/C21H22ClF2N5O2/c1-10-18(17-11(2)29-31-12(17)3)27-20(14-8-13(30)4-5-15(14)22)28-19(10)26-16-6-7-25-9-21(16,23)24/h4-5,8,16,25,30H,6-7,9H2,1-3H3,(H,26,27,28)
InChIKeyALHNODKZKHAXQW-UHFFFAOYSA-N
XLogP4.49
TPSA96.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol with MolForge

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Related Compounds

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
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
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(piperidin-4-ylamino)pyrimidin-2-yl]-4-(trifluoromethyl)phenol
CID 142729633
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
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118974462
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
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
methyl 4-[[2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
CID 145047508
1-[4-chloro-3-[4-[(1-cyclopropyl-4-fluoropyrrolidin-3-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123792553
2-[2-chloro-5-[3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-ethyl-5-methylpyrimidin-4-amine;cyclopentane;ethanol
CID 145047676
2-[2-chloro-5-(oxiran-2-ylmethoxy)phenyl]-N-(1-cyclopropyl-2-methylpiperidin-4-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-amine
CID 123332568
1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[1-[hydroxy(methoxy)methyl]-2-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123740564

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol?
The IUPAC name of 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) is 4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol.
What is the SMILES notation for 4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol?
The canonical SMILES for 4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol is Cc1noc(C)c1-c1nc(-c2cc(O)ccc2Cl)nc(NC2CCNCC2(F)F)c1C.
What is the InChIKey of 4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol?
The InChIKey is ALHNODKZKHAXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O2/c1-10-18(17-11(2)29-31-12(17)3)27-20(14-8-13(30)4-5-15(14)22)28-19(10)26-16-6-7-25-9-21(16,23)24/h4-5,8,16,25,30H,6-7,9H2,1-3H3,(H,26,27,28).
What are the key properties of 4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol?
4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol has a molecular weight of 449.89 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-[(3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenol is sourced from PubChem (CID 90426044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).