1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine

C19H21F3N6 — CID 75460793

IUPAC1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine
SMILESCN1CCCN(c2nc(C(F)(F)F)nc3c2cnn3Cc2ccccc2)CC1
InChIInChI=1S/C19H21F3N6/c1-26-8-5-9-27(11-10-26)16-15-12-23-28(13-14-6-3-2-4-7-14)17(15)25-18(24-16)19(20,21)22/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyYTNRVGZIMQOISQ-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.04
Rot. Bonds3

About 1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine

1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 75460793) has the molecular formula C19H21F3N6 and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine
PubChem CID75460793
Molecular FormulaC19H21F3N6
Molecular Weight390.41 g/mol
Exact Mass390.18
IUPAC Name1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine
SMILESCN1CCCN(c2nc(C(F)(F)F)nc3c2cnn3Cc2ccccc2)CC1
InChIInChI=1S/C19H21F3N6/c1-26-8-5-9-27(11-10-26)16-15-12-23-28(13-14-6-3-2-4-7-14)17(15)25-18(24-16)19(20,21)22/h2-4,6-7,12H,5,8-11,13H2,1H3
InChIKeyYTNRVGZIMQOISQ-UHFFFAOYSA-N
XLogP3.04
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pyrazolo[5,4-d]pyrimidine
CID 56912583
1-benzyl-6-(trifluoromethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 165460221
4-[1-phenyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 8009259
4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
CID 26021234
1-benzyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 84818538
6-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)-7H-purine
CID 75460800
1-(1-methyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl)-1-phenylethane-1,2-diamine
CID 175218777
1-benzyl-6-chloro-5-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 10731071
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
6-(4-benzylpiperazin-1-yl)-4-(4-ethylpiperazin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine;hydrochloride
CID 146059672
1-methyl-4-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 50795352
1-(3-benzyl-5-chloro-4-pyridinyl)-4-methyl-1,4-diazepane
CID 146280004

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine (CID 75460793) is 1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine is CN1CCCN(c2nc(C(F)(F)F)nc3c2cnn3Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is YTNRVGZIMQOISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6/c1-26-8-5-9-27(11-10-26)16-15-12-23-28(13-14-6-3-2-4-7-14)17(15)25-18(24-16)19(20,21)22/h2-4,6-7,12H,5,8-11,13H2,1H3.
What are the key properties of 1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine?
1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 390.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methyl-1,4-diazepan-1-yl)-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 75460793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).