N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine

C31H27F3N6OS — CID 143514740

IUPACN-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine
SMILESCc1c(Nc2nc(-c3ccccc3)cs2)nc(N2CCOCC2)nc1-c1cnc(Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C31H27F3N6OS/c1-20-27(24-18-35-23(17-25(24)31(32,33)34)16-21-8-4-2-5-9-21)37-29(40-12-14-41-15-13-40)38-28(20)39-30-36-26(19-42-30)22-10-6-3-7-11-22/h2-11,17-19H,12-16H2,1H3,(H,36,37,38,39)
InChIKeyDISZJRAUOGYDRK-UHFFFAOYSA-N
MW588.66 g/mol
LogP7.16
Rot. Bonds7

About N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine

N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 143514740) has the molecular formula C31H27F3N6OS and a molecular weight of 588.66 g/mol. Its IUPAC name is N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine
PubChem CID143514740
Molecular FormulaC31H27F3N6OS
Molecular Weight588.66 g/mol
Exact Mass588.19
IUPAC NameN-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine
SMILESCc1c(Nc2nc(-c3ccccc3)cs2)nc(N2CCOCC2)nc1-c1cnc(Cc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C31H27F3N6OS/c1-20-27(24-18-35-23(17-25(24)31(32,33)34)16-21-8-4-2-5-9-21)37-29(40-12-14-41-15-13-40)38-28(20)39-30-36-26(19-42-30)22-10-6-3-7-11-22/h2-11,17-19H,12-16H2,1H3,(H,36,37,38,39)
InChIKeyDISZJRAUOGYDRK-UHFFFAOYSA-N
XLogP7.16
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.66
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927672
2,6-Bis(Fluoranyl)-N-[3-[5-[2-[(3-Methylsulfonylphenyl)amino]pyrimidin-4-Yl]-2-Morpholin-4-Yl-1,3-Thiazol-4-Yl]phenyl]benzenesulfonamide
CID 91971264
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 56663136
B-Raf IN 18
CID 56673516
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 145989991
4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 11633996
4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-4-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 11648288
5-(2-methylpyrimidin-5-yl)-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 15979020
N-(4-morpholin-4-yl-2-pyridinyl)-5-(5-pyrimidin-5-yl-3-pyridinyl)-1,3-thiazol-2-amine
CID 15979397
5-[5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 15979398
5-[5-(3-aminopropyl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 15980475

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine (CID 143514740) is N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine is Cc1c(Nc2nc(-c3ccccc3)cs2)nc(N2CCOCC2)nc1-c1cnc(Cc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is DISZJRAUOGYDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6OS/c1-20-27(24-18-35-23(17-25(24)31(32,33)34)16-21-8-4-2-5-9-21)37-29(40-12-14-41-15-13-40)38-28(20)39-30-36-26(19-42-30)22-10-6-3-7-11-22/h2-11,17-19H,12-16H2,1H3,(H,36,37,38,39).
What are the key properties of N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine?
N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 588.66 g/mol, XLogP of 7.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-benzyl-4-(trifluoromethyl)-3-pyridinyl]-5-methyl-2-morpholin-4-ylpyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 143514740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).