N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C21H24F3N7O2S — CID 25022406

IUPACN-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESC[C@@H](N)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C21H24F3N7O2S/c1-13(25)14-6-8-16(9-7-14)29-20-28-12-17(21(22,23)24)18(30-20)27-11-15-5-4-10-26-19(15)31(2)34(3,32)33/h4-10,12-13H,11,25H2,1-3H3,(H2,27,28,29,30)/t13-/m1/s1
InChIKeyRMVFJZPOJQPYPP-CYBMUJFWSA-N
MW495.53 g/mol
LogP3.66
Rot. Bonds8

About N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 25022406) has the molecular formula C21H24F3N7O2S and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID25022406
Molecular FormulaC21H24F3N7O2S
Molecular Weight495.53 g/mol
Exact Mass495.17
IUPAC NameN-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESC[C@@H](N)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)cc1
InChIInChI=1S/C21H24F3N7O2S/c1-13(25)14-6-8-16(9-7-14)29-20-28-12-17(21(22,23)24)18(30-20)27-11-15-5-4-10-26-19(15)31(2)34(3,32)33/h4-10,12-13H,11,25H2,1-3H3,(H2,27,28,29,30)/t13-/m1/s1
InChIKeyRMVFJZPOJQPYPP-CYBMUJFWSA-N
XLogP3.66
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[[[2-[4-[(1R)-1-aminoethyl]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-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 25022406) is N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is C[C@@H](N)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccnc3N(C)S(C)(=O)=O)n2)cc1.
What is the InChIKey of N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is RMVFJZPOJQPYPP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24F3N7O2S/c1-13(25)14-6-8-16(9-7-14)29-20-28-12-17(21(22,23)24)18(30-20)27-11-15-5-4-10-26-19(15)31(2)34(3,32)33/h4-10,12-13H,11,25H2,1-3H3,(H2,27,28,29,30)/t13-/m1/s1.
What are the key properties of N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[2-[4-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 495.53 g/mol, XLogP of 3.66, 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-[(1R)-1-aminoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 25022406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).