N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C22H22F2N6 — CID 56574362

IUPACN-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCc1nc2c3ccccc3nc(NC3CCN(Cc4ccc(F)c(F)c4)CC3)n2n1
InChIInChI=1S/C22H22F2N6/c1-14-25-21-17-4-2-3-5-20(17)27-22(30(21)28-14)26-16-8-10-29(11-9-16)13-15-6-7-18(23)19(24)12-15/h2-7,12,16H,8-11,13H2,1H3,(H,26,27)
InChIKeyURHLBVIMPMBCIJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.94
Rot. Bonds4

About N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 56574362) has the molecular formula C22H22F2N6 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID56574362
Molecular FormulaC22H22F2N6
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCc1nc2c3ccccc3nc(NC3CCN(Cc4ccc(F)c(F)c4)CC3)n2n1
InChIInChI=1S/C22H22F2N6/c1-14-25-21-17-4-2-3-5-20(17)27-22(30(21)28-14)26-16-8-10-29(11-9-16)13-15-6-7-18(23)19(24)12-15/h2-7,12,16H,8-11,13H2,1H3,(H,26,27)
InChIKeyURHLBVIMPMBCIJ-UHFFFAOYSA-N
XLogP3.94
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 56553711
2-methyl-N-(4-methylcyclohexyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 56553341
5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
CID 56575856
4-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]amino]quinoline-2-carbonitrile
CID 133319319
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 56575257
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55949418
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-6-ethoxypyrimidin-4-amine
CID 133490649
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-5-ethyl-1,3,4-oxadiazol-2-amine
CID 154868110
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-7-(2,4,6-trimethylphenoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-5-amine
CID 118732263
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
2-fluoro-5-[[4-[(2-methylquinolin-4-yl)methyl]piperidin-1-yl]methyl]benzonitrile
CID 70273799

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 56574362) is N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is Cc1nc2c3ccccc3nc(NC3CCN(Cc4ccc(F)c(F)c4)CC3)n2n1.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is URHLBVIMPMBCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6/c1-14-25-21-17-4-2-3-5-20(17)27-22(30(21)28-14)26-16-8-10-29(11-9-16)13-15-6-7-18(23)19(24)12-15/h2-7,12,16H,8-11,13H2,1H3,(H,26,27).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 408.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 56574362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).