1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine

C25H33F4N7 — CID 122461547

IUPAC1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine
SMILESCCN1CCCC(Nc2cc(C)nc(/N=C(\N)N(c3ccc(C(F)(F)F)c(F)c3)C3CCCC3)n2)C1
InChIInChI=1S/C25H33F4N7/c1-3-35-12-6-7-17(15-35)32-22-13-16(2)31-24(33-22)34-23(30)36(18-8-4-5-9-18)19-10-11-20(21(26)14-19)25(27,28)29/h10-11,13-14,17-18H,3-9,12,15H2,1-2H3,(H3,30,31,32,33,34)
InChIKeyBAKUZWFKRFFANJ-UHFFFAOYSA-N
MW507.58 g/mol
LogP5.23
Rot. Bonds6

About 1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine

1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine (PubChem CID 122461547) has the molecular formula C25H33F4N7 and a molecular weight of 507.58 g/mol. Its IUPAC name is 1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine
PubChem CID122461547
Molecular FormulaC25H33F4N7
Molecular Weight507.58 g/mol
Exact Mass507.27
IUPAC Name1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine
SMILESCCN1CCCC(Nc2cc(C)nc(/N=C(\N)N(c3ccc(C(F)(F)F)c(F)c3)C3CCCC3)n2)C1
InChIInChI=1S/C25H33F4N7/c1-3-35-12-6-7-17(15-35)32-22-13-16(2)31-24(33-22)34-23(30)36(18-8-4-5-9-18)19-10-11-20(21(26)14-19)25(27,28)29/h10-11,13-14,17-18H,3-9,12,15H2,1-2H3,(H3,30,31,32,33,34)
InChIKeyBAKUZWFKRFFANJ-UHFFFAOYSA-N
XLogP5.23
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine (CID 122461547) is 1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine is CCN1CCCC(Nc2cc(C)nc(/N=C(\N)N(c3ccc(C(F)(F)F)c(F)c3)C3CCCC3)n2)C1.
What is the InChIKey of 1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine?
The InChIKey is BAKUZWFKRFFANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F4N7/c1-3-35-12-6-7-17(15-35)32-22-13-16(2)31-24(33-22)34-23(30)36(18-8-4-5-9-18)19-10-11-20(21(26)14-19)25(27,28)29/h10-11,13-14,17-18H,3-9,12,15H2,1-2H3,(H3,30,31,32,33,34).
What are the key properties of 1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine?
1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine has a molecular weight of 507.58 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 122461547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).