3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid

C21H22F4N4O2 — CID 118869382

IUPAC3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(CNc2ncnc(NC(c3ccc(C(F)(F)F)cc3)C3CC3)c2F)C1
InChIInChI=1S/C21H22F4N4O2/c22-16-18(26-9-11-7-14(8-11)20(30)31)27-10-28-19(16)29-17(12-1-2-12)13-3-5-15(6-4-13)21(23,24)25/h3-6,10-12,14,17H,1-2,7-9H2,(H,30,31)(H2,26,27,28,29)
InChIKeyQMVPAVBHFFWQDB-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.72
Rot. Bonds8

About 3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid

3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 118869382) has the molecular formula C21H22F4N4O2 and a molecular weight of 438.43 g/mol. Its IUPAC name is 3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID118869382
Molecular FormulaC21H22F4N4O2
Molecular Weight438.43 g/mol
Exact Mass438.17
IUPAC Name3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(CNc2ncnc(NC(c3ccc(C(F)(F)F)cc3)C3CC3)c2F)C1
InChIInChI=1S/C21H22F4N4O2/c22-16-18(26-9-11-7-14(8-11)20(30)31)27-10-28-19(16)29-17(12-1-2-12)13-3-5-15(6-4-13)21(23,24)25/h3-6,10-12,14,17H,1-2,7-9H2,(H,30,31)(H2,26,27,28,29)
InChIKeyQMVPAVBHFFWQDB-UHFFFAOYSA-N
XLogP4.72
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid (CID 118869382) is 3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(CNc2ncnc(NC(c3ccc(C(F)(F)F)cc3)C3CC3)c2F)C1.
What is the InChIKey of 3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is QMVPAVBHFFWQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O2/c22-16-18(26-9-11-7-14(8-11)20(30)31)27-10-28-19(16)29-17(12-1-2-12)13-3-5-15(6-4-13)21(23,24)25/h3-6,10-12,14,17H,1-2,7-9H2,(H,30,31)(H2,26,27,28,29).
What are the key properties of 3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid?
3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 438.43 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-[[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118869382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).