N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C22H22F3N7O3S — CID 11706305

IUPACN-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C22H22F3N7O3S/c1-32(36(2,34)35)20-14(4-3-9-26-20)11-27-19-16(22(23,24)25)12-28-21(31-19)29-15-6-7-17-13(10-15)5-8-18(33)30-17/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,30,33)(H2,27,28,29,31)
InChIKeyMUVVMGFRHXQCRG-UHFFFAOYSA-N
MW521.53 g/mol
LogP3.53
Rot. Bonds7

About N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 11706305) has the molecular formula C22H22F3N7O3S and a molecular weight of 521.53 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
PubChem CID11706305
Molecular FormulaC22H22F3N7O3S
Molecular Weight521.53 g/mol
Exact Mass521.15
IUPAC NameN-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C22H22F3N7O3S/c1-32(36(2,34)35)20-14(4-3-9-26-20)11-27-19-16(22(23,24)25)12-28-21(31-19)29-15-6-7-17-13(10-15)5-8-18(33)30-17/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,30,33)(H2,27,28,29,31)
InChIKeyMUVVMGFRHXQCRG-UHFFFAOYSA-N
XLogP3.53
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 11706305) is N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CCC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is MUVVMGFRHXQCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3S/c1-32(36(2,34)35)20-14(4-3-9-26-20)11-27-19-16(22(23,24)25)12-28-21(31-19)29-15-6-7-17-13(10-15)5-8-18(33)30-17/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,30,33)(H2,27,28,29,31).
What are the key properties of N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 521.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 11706305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).