4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C22H20ClF4N5O2 — CID 67277131

IUPAC4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc(N4CCOCC4)c(Cl)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF4N5O2/c1-33-16-9-13(22(25,26)27)8-15(10-16)30-21-28-12-18(24)20(31-21)29-14-2-3-19(17(23)11-14)32-4-6-34-7-5-32/h2-3,8-12H,4-7H2,1H3,(H2,28,29,30,31)
InChIKeyIALOSETWMJSIEH-UHFFFAOYSA-N
MW497.88 g/mol
LogP5.62
Rot. Bonds6

About 4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 67277131) has the molecular formula C22H20ClF4N5O2 and a molecular weight of 497.88 g/mol. Its IUPAC name is 4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID67277131
Molecular FormulaC22H20ClF4N5O2
Molecular Weight497.88 g/mol
Exact Mass497.12
IUPAC Name4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc(N4CCOCC4)c(Cl)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF4N5O2/c1-33-16-9-13(22(25,26)27)8-15(10-16)30-21-28-12-18(24)20(31-21)29-14-2-3-19(17(23)11-14)32-4-6-34-7-5-32/h2-3,8-12H,4-7H2,1H3,(H2,28,29,30,31)
InChIKeyIALOSETWMJSIEH-UHFFFAOYSA-N
XLogP5.62
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.88
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[[5-fluoro-2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66713485
2-[3-[[5-fluoro-4-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 174489150
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
N-[2-chloro-4-[[5-fluoro-4-(3-methoxyanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 142899072
2-N,4-N-bis[3-amino-5-(trifluoromethyl)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060956
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
3-fluoro-5-[[2-[3-methoxy-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-1,3-benzoxazol-2-one
CID 175757930
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 58974692
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide
CID 172553198
2-N-(3-chloro-4-methylphenyl)-4-N-(3-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580190
N-[3-methoxy-5-(trifluoromethyl)phenyl]-5-morpholin-4-ylpyridine-3-carboxamide
CID 167880419
2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 87535417

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 67277131) is 4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2ncc(F)c(Nc3ccc(N4CCOCC4)c(Cl)c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is IALOSETWMJSIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N5O2/c1-33-16-9-13(22(25,26)27)8-15(10-16)30-21-28-12-18(24)20(31-21)29-14-2-3-19(17(23)11-14)32-4-6-34-7-5-32/h2-3,8-12H,4-7H2,1H3,(H2,28,29,30,31).
What are the key properties of 4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 497.88 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-morpholin-4-ylphenyl)-5-fluoro-2-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 67277131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).