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UXLPQCIPVPANSL-UHFFFAOYSA-N

C21H21F4N7O2S — CID 118869548

Data last refreshed: (MolForge compound catalog, from PubChem)

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 UXLPQCIPVPANSL-UHFFFAOYSA-N

UXLPQCIPVPANSL-UHFFFAOYSA-N (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 NameUXLPQCIPVPANSL-UHFFFAOYSA-N
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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Frequently Asked Questions

What is the IUPAC name of UXLPQCIPVPANSL-UHFFFAOYSA-N?
The IUPAC name of UXLPQCIPVPANSL-UHFFFAOYSA-N (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 UXLPQCIPVPANSL-UHFFFAOYSA-N?
The canonical SMILES for UXLPQCIPVPANSL-UHFFFAOYSA-N is CS(=O)(=O)Nc1ncc(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cn1.
What is the InChIKey of UXLPQCIPVPANSL-UHFFFAOYSA-N?
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 UXLPQCIPVPANSL-UHFFFAOYSA-N?
UXLPQCIPVPANSL-UHFFFAOYSA-N 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 UXLPQCIPVPANSL-UHFFFAOYSA-N is sourced from PubChem (CID 118869548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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