N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C25H28F3N7O4S — CID 76611264

IUPACN-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCC1COCCN1C(=O)c1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c1
InChIInChI=1S/C25H28F3N7O4S/c1-16-15-39-11-10-35(16)23(36)17-6-4-8-19(12-17)32-24-31-14-20(25(26,27)28)21(33-24)30-13-18-7-5-9-29-22(18)34(2)40(3,37)38/h4-9,12,14,16H,10-11,13,15H2,1-3H3,(H2,30,31,32,33)
InChIKeyUHNSTLCGZZQABJ-UHFFFAOYSA-N
MW579.61 g/mol
LogP3.50
Rot. Bonds8

About N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 76611264) has the molecular formula C25H28F3N7O4S and a molecular weight of 579.61 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
PubChem CID76611264
Molecular FormulaC25H28F3N7O4S
Molecular Weight579.61 g/mol
Exact Mass579.19
IUPAC NameN-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCC1COCCN1C(=O)c1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c1
InChIInChI=1S/C25H28F3N7O4S/c1-16-15-39-11-10-35(16)23(36)17-6-4-8-19(12-17)32-24-31-14-20(25(26,27)28)21(33-24)30-13-18-7-5-9-29-22(18)34(2)40(3,37)38/h4-9,12,14,16H,10-11,13,15H2,1-3H3,(H2,30,31,32,33)
InChIKeyUHNSTLCGZZQABJ-UHFFFAOYSA-N
XLogP3.50
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 76611264) is N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CC1COCCN1C(=O)c1cccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)c1.
What is the InChIKey of N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is UHNSTLCGZZQABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O4S/c1-16-15-39-11-10-35(16)23(36)17-6-4-8-19(12-17)32-24-31-14-20(25(26,27)28)21(33-24)30-13-18-7-5-9-29-22(18)34(2)40(3,37)38/h4-9,12,14,16H,10-11,13,15H2,1-3H3,(H2,30,31,32,33).
What are the key properties of N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 579.61 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[[2-[3-(3-methylmorpholine-4-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 76611264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).