N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C28H25F3N6OS — CID 58774813

IUPACN-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(N3CCSCC3)nc2)n1
InChIInChI=1S/C28H25F3N6OS/c1-18-5-7-22(34-26(38)19-3-2-4-21(15-19)28(29,30)31)16-24(18)36-27-32-10-9-23(35-27)20-6-8-25(33-17-20)37-11-13-39-14-12-37/h2-10,15-17H,11-14H2,1H3,(H,34,38)(H,32,35,36)
InChIKeyPEOZLOGSCFBXEV-UHFFFAOYSA-N
MW550.61 g/mol
LogP6.41
Rot. Bonds6

About N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58774813) has the molecular formula C28H25F3N6OS and a molecular weight of 550.61 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID58774813
Molecular FormulaC28H25F3N6OS
Molecular Weight550.61 g/mol
Exact Mass550.18
IUPAC NameN-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(N3CCSCC3)nc2)n1
InChIInChI=1S/C28H25F3N6OS/c1-18-5-7-22(34-26(38)19-3-2-4-21(15-19)28(29,30)31)16-24(18)36-27-32-10-9-23(35-27)20-6-8-25(33-17-20)37-11-13-39-14-12-37/h2-10,15-17H,11-14H2,1H3,(H,34,38)(H,32,35,36)
InChIKeyPEOZLOGSCFBXEV-UHFFFAOYSA-N
XLogP6.41
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 58774813) is N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(N3CCSCC3)nc2)n1.
What is the InChIKey of N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PEOZLOGSCFBXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6OS/c1-18-5-7-22(34-26(38)19-3-2-4-21(15-19)28(29,30)31)16-24(18)36-27-32-10-9-23(35-27)20-6-8-25(33-17-20)37-11-13-39-14-12-37/h2-10,15-17H,11-14H2,1H3,(H,34,38)(H,32,35,36).
What are the key properties of N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 550.61 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-(6-thiomorpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58774813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).