N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C25H23F2N5 — CID 156800196

IUPACN-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(c1cc(F)cc(C#CC3(C)CC3)c1)C1CC1)c1cc(F)ccc12
InChIInChI=1S/C25H23F2N5/c1-25(9-10-25)8-7-16-11-18(27)13-20(12-16)32(19-4-5-19)23-21-14-17(26)3-6-22(21)31-15-30(2)29-24(31)28-23/h3,6,11-14,19H,4-5,9-10,15H2,1-2H3
InChIKeyOPYBWZKCQHOISP-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.53
Rot. Bonds2

About N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156800196) has the molecular formula C25H23F2N5 and a molecular weight of 431.49 g/mol. Its IUPAC name is N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156800196
Molecular FormulaC25H23F2N5
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC NameN-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(c1cc(F)cc(C#CC3(C)CC3)c1)C1CC1)c1cc(F)ccc12
InChIInChI=1S/C25H23F2N5/c1-25(9-10-25)8-7-16-11-18(27)13-20(12-16)32(19-4-5-19)23-21-14-17(26)3-6-22(21)31-15-30(2)29-24(31)28-23/h3,6,11-14,19H,4-5,9-10,15H2,1-2H3
InChIKeyOPYBWZKCQHOISP-UHFFFAOYSA-N
XLogP4.53
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156800196) is N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN1CN2C(=N1)N=C(N(c1cc(F)cc(C#CC3(C)CC3)c1)C1CC1)c1cc(F)ccc12.
What is the InChIKey of N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is OPYBWZKCQHOISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5/c1-25(9-10-25)8-7-16-11-18(27)13-20(12-16)32(19-4-5-19)23-21-14-17(26)3-6-22(21)31-15-30(2)29-24(31)28-23/h3,6,11-14,19H,4-5,9-10,15H2,1-2H3.
What are the key properties of N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 431.49 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-2-methyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).