N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C20H21F3N6O3S — CID 25116678

IUPACN-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc(CO)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C20H21F3N6O3S/c1-29(33(2,31)32)18-14(4-3-9-24-18)10-25-17-16(20(21,22)23)11-26-19(28-17)27-15-7-5-13(12-30)6-8-15/h3-9,11,30H,10,12H2,1-2H3,(H2,25,26,27,28)
InChIKeyXJRQRNZRIXHUOQ-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.13
Rot. Bonds8

About N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 25116678) has the molecular formula C20H21F3N6O3S and a molecular weight of 482.49 g/mol. Its IUPAC name is N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID25116678
Molecular FormulaC20H21F3N6O3S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC NameN-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc(CO)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C20H21F3N6O3S/c1-29(33(2,31)32)18-14(4-3-9-24-18)10-25-17-16(20(21,22)23)11-26-19(28-17)27-15-7-5-13(12-30)6-8-15/h3-9,11,30H,10,12H2,1-2H3,(H2,25,26,27,28)
InChIKeyXJRQRNZRIXHUOQ-UHFFFAOYSA-N
XLogP3.13
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 25116678) is N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc(CO)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is XJRQRNZRIXHUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3S/c1-29(33(2,31)32)18-14(4-3-9-24-18)10-25-17-16(20(21,22)23)11-26-19(28-17)27-15-7-5-13(12-30)6-8-15/h3-9,11,30H,10,12H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 482.49 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[4-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 25116678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).