5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine

C23H29F4N5O2S — CID 166776053

IUPAC5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine
SMILESCSNC1CCC(CNc2ncnc(N3CCOCC3c3ccc(OC(F)(F)F)cc3)c2F)CC1
InChIInChI=1S/C23H29F4N5O2S/c1-35-31-17-6-2-15(3-7-17)12-28-21-20(24)22(30-14-29-21)32-10-11-33-13-19(32)16-4-8-18(9-5-16)34-23(25,26)27/h4-5,8-9,14-15,17,19,31H,2-3,6-7,10-13H2,1H3,(H,28,29,30)
InChIKeyBIDDPPDXHQLWSW-UHFFFAOYSA-N
MW515.58 g/mol
LogP4.93
Rot. Bonds8

About 5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine

5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine (PubChem CID 166776053) has the molecular formula C23H29F4N5O2S and a molecular weight of 515.58 g/mol. Its IUPAC name is 5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine
PubChem CID166776053
Molecular FormulaC23H29F4N5O2S
Molecular Weight515.58 g/mol
Exact Mass515.20
IUPAC Name5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine
SMILESCSNC1CCC(CNc2ncnc(N3CCOCC3c3ccc(OC(F)(F)F)cc3)c2F)CC1
InChIInChI=1S/C23H29F4N5O2S/c1-35-31-17-6-2-15(3-7-17)12-28-21-20(24)22(30-14-29-21)32-10-11-33-13-19(32)16-4-8-18(9-5-16)34-23(25,26)27/h4-5,8-9,14-15,17,19,31H,2-3,6-7,10-13H2,1H3,(H,28,29,30)
InChIKeyBIDDPPDXHQLWSW-UHFFFAOYSA-N
XLogP4.93
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-[(4-methylcyclohexyl)methyl]-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166769432
N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
CID 166776075
1-[4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]oxan-4-yl]pentan-1-one
CID 157287845
methyl 2-[4-fluoro-4-[[[5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetate
CID 156515448
2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
CID 156792452
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 166776059
2-[4-[[[5-fluoro-6-[(3S)-3-[1-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]ethenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]propanamide
CID 156511940
6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
CID 166776031
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 166776040
[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]-[5-methoxy-6-[[(2R,6S)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidin-4-yl]methanone
CID 118049136
5-methyl-6-[[(2S,6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 68514829
5-methyl-6-[[(6R)-6-[4-(trifluoromethoxy)phenyl]oxan-2-yl]methylamino]pyrimidine-4-carboxylic acid
CID 90360657

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine (CID 166776053) is 5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine is CSNC1CCC(CNc2ncnc(N3CCOCC3c3ccc(OC(F)(F)F)cc3)c2F)CC1.
What is the InChIKey of 5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine?
The InChIKey is BIDDPPDXHQLWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N5O2S/c1-35-31-17-6-2-15(3-7-17)12-28-21-20(24)22(30-14-29-21)32-10-11-33-13-19(32)16-4-8-18(9-5-16)34-23(25,26)27/h4-5,8-9,14-15,17,19,31H,2-3,6-7,10-13H2,1H3,(H,28,29,30).
What are the key properties of 5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine?
5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine has a molecular weight of 515.58 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[[4-(methylsulfanylamino)cyclohexyl]methyl]-6-[3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 166776053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).