2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine

C22H19F3N8 — CID 140650247

IUPAC2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
SMILESCc1cc(N)c2ccc(Nc3ccnc(/N=C(\N)Nc4ccccc4C(F)(F)F)n3)cc2n1
InChIInChI=1S/C22H19F3N8/c1-12-10-16(26)14-7-6-13(11-18(14)29-12)30-19-8-9-28-21(32-19)33-20(27)31-17-5-3-2-4-15(17)22(23,24)25/h2-11H,1H3,(H2,26,29)(H4,27,28,30,31,32,33)
InChIKeyTWZKJBDDIXUSBP-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.74
Rot. Bonds4

About 2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine

2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine (PubChem CID 140650247) has the molecular formula C22H19F3N8 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
PubChem CID140650247
Molecular FormulaC22H19F3N8
Molecular Weight452.44 g/mol
Exact Mass452.17
IUPAC Name2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine
SMILESCc1cc(N)c2ccc(Nc3ccnc(/N=C(\N)Nc4ccccc4C(F)(F)F)n3)cc2n1
InChIInChI=1S/C22H19F3N8/c1-12-10-16(26)14-7-6-13(11-18(14)29-12)30-19-8-9-28-21(32-19)33-20(27)31-17-5-3-2-4-15(17)22(23,24)25/h2-11H,1H3,(H2,26,29)(H4,27,28,30,31,32,33)
InChIKeyTWZKJBDDIXUSBP-UHFFFAOYSA-N
XLogP4.74
TPSA127.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine (CID 140650247) is 2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine is Cc1cc(N)c2ccc(Nc3ccnc(/N=C(\N)Nc4ccccc4C(F)(F)F)n3)cc2n1.
What is the InChIKey of 2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is TWZKJBDDIXUSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8/c1-12-10-16(26)14-7-6-13(11-18(14)29-12)30-19-8-9-28-21(32-19)33-20(27)31-17-5-3-2-4-15(17)22(23,24)25/h2-11H,1H3,(H2,26,29)(H4,27,28,30,31,32,33).
What are the key properties of 2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine?
2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 452.44 g/mol, XLogP of 4.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-2-methylquinolin-7-yl)amino]pyrimidin-2-yl]-1-[2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 140650247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).