8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

C16H23N7 — CID 97405627

IUPAC8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCc1cnc(N2CCCn3c(CN4CCCC4)nnc3C2)nc1
InChIInChI=1S/C16H23N7/c1-13-9-17-16(18-10-13)22-7-4-8-23-14(19-20-15(23)12-22)11-21-5-2-3-6-21/h9-10H,2-8,11-12H2,1H3
InChIKeyJSZFCNLEQWNRDW-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.38
Rot. Bonds3

About 8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 97405627) has the molecular formula C16H23N7 and a molecular weight of 313.41 g/mol. Its IUPAC name is 8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID97405627
Molecular FormulaC16H23N7
Molecular Weight313.41 g/mol
Exact Mass313.20
IUPAC Name8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESCc1cnc(N2CCCn3c(CN4CCCC4)nnc3C2)nc1
InChIInChI=1S/C16H23N7/c1-13-9-17-16(18-10-13)22-7-4-8-23-14(19-20-15(23)12-22)11-21-5-2-3-6-21/h9-10H,2-8,11-12H2,1H3
InChIKeyJSZFCNLEQWNRDW-UHFFFAOYSA-N
XLogP1.38
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(9aS)-2-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
CID 56896215
1-(4-ethyl-5-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
CID 70712075
1-(4-ethyl-5-{1-[(2-methylpyrimidin-5-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine
CID 70739864
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine
CID 97405573
3-(Pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97405603
N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine
CID 97410168
8-(5-Fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519736
8-(5-Methylpyrimidin-2-yl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519756
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739232
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739688
1-(2-isopropylpyrimidin-5-yl)-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 131897622
5-fluoro-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 50962156

Frequently Asked Questions

What is the IUPAC name of 8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 97405627) is 8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is Cc1cnc(N2CCCn3c(CN4CCCC4)nnc3C2)nc1.
What is the InChIKey of 8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is JSZFCNLEQWNRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7/c1-13-9-17-16(18-10-13)22-7-4-8-23-14(19-20-15(23)12-22)11-21-5-2-3-6-21/h9-10H,2-8,11-12H2,1H3.
What are the key properties of 8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 313.41 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-methylpyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 97405627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).