N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C22H20F3N7O2S — CID 59606326

IUPACN-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc3ncccc3c2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C22H20F3N7O2S/c1-32(35(2,33)34)20-15(6-4-10-27-20)12-28-19-17(22(23,24)25)13-29-21(31-19)30-16-7-8-18-14(11-16)5-3-9-26-18/h3-11,13H,12H2,1-2H3,(H2,28,29,30,31)
InChIKeyPETQYOXEIUNWPA-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.19
Rot. Bonds7

About N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 59606326) has the molecular formula C22H20F3N7O2S and a molecular weight of 503.51 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
PubChem CID59606326
Molecular FormulaC22H20F3N7O2S
Molecular Weight503.51 g/mol
Exact Mass503.14
IUPAC NameN-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc3ncccc3c2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C22H20F3N7O2S/c1-32(35(2,33)34)20-15(6-4-10-27-20)12-28-19-17(22(23,24)25)13-29-21(31-19)30-16-7-8-18-14(11-16)5-3-9-26-18/h3-11,13H,12H2,1-2H3,(H2,28,29,30,31)
InChIKeyPETQYOXEIUNWPA-UHFFFAOYSA-N
XLogP4.19
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 59606326) is N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc3ncccc3c2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is PETQYOXEIUNWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2S/c1-32(35(2,33)34)20-15(6-4-10-27-20)12-28-19-17(22(23,24)25)13-29-21(31-19)30-16-7-8-18-14(11-16)5-3-9-26-18/h3-11,13H,12H2,1-2H3,(H2,28,29,30,31).
What are the key properties of N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 503.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[[2-(quinolin-6-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 59606326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).