N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide

C21H21F4N7O2S — CID 118869548

IUPACN-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ncc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cn1
InChIInChI=1S/C21H21F4N7O2S/c1-35(33,34)31-20-27-9-14(10-28-20)8-26-18-17(22)19(30-12-29-18)32(16-6-7-16)11-13-2-4-15(5-3-13)21(23,24)25/h2-5,9-10,12,16H,6-8,11H2,1H3,(H,26,29,30)(H,27,28,31)
InChIKeyUXLPQCIPVPANSL-UHFFFAOYSA-N
MW511.51 g/mol
LogP3.58
Rot. Bonds9

About N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide

N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 118869548) has the molecular formula C21H21F4N7O2S and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID118869548
Molecular FormulaC21H21F4N7O2S
Molecular Weight511.51 g/mol
Exact Mass511.14
IUPAC NameN-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ncc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cn1
InChIInChI=1S/C21H21F4N7O2S/c1-35(33,34)31-20-27-9-14(10-28-20)8-26-18-17(22)19(30-12-29-18)32(16-6-7-16)11-13-2-4-15(5-3-13)21(23,24)25/h2-5,9-10,12,16H,6-8,11H2,1H3,(H,26,29,30)(H,27,28,31)
InChIKeyUXLPQCIPVPANSL-UHFFFAOYSA-N
XLogP3.58
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-cyclopropyl-5-fluoro-6-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 156511805
4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-ol
CID 161473028
4-N-cyclopropyl-4-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-N-[(1-methylsulfonylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 161042031
tert-butyl 4-amino-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 156511897
2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol
CID 158185788
2-[4-[[[6-[cyclobutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-phosphanylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 166976342
[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid
CID 156500573
4-N-cyclopropyl-6-N-[[4-(2,5-dihydro-1,2,4-oxadiazol-3-yl)piperidin-4-yl]methyl]-5-fluoro-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 156519636
4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)-4-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 156792466
2-[[(2R)-4-[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]-2-hydroxybutyl]-(2-hydroxyethyl)amino]-2-pyridin-4-ylacetamide
CID 156511796
2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide
CID 159060680
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506175

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide (CID 118869548) is N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1ncc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cn1.
What is the InChIKey of N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is UXLPQCIPVPANSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N7O2S/c1-35(33,34)31-20-27-9-14(10-28-20)8-26-18-17(22)19(30-12-29-18)32(16-6-7-16)11-13-2-4-15(5-3-13)21(23,24)25/h2-5,9-10,12,16H,6-8,11H2,1H3,(H,26,29,30)(H,27,28,31).
What are the key properties of N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 511.51 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 118869548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).