1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane

C19H23N7 — CID 166257438

IUPAC1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane
SMILESCc1nc(N2CCCN(c3ccncc3)CC2)c(C)c(-n2cccn2)n1
InChIInChI=1S/C19H23N7/c1-15-18(22-16(2)23-19(15)26-12-3-7-21-26)25-11-4-10-24(13-14-25)17-5-8-20-9-6-17/h3,5-9,12H,4,10-11,13-14H2,1-2H3
InChIKeyUNOHQOUUXRVLEU-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.39
Rot. Bonds3

About 1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane

1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane (PubChem CID 166257438) has the molecular formula C19H23N7 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane
PubChem CID166257438
Molecular FormulaC19H23N7
Molecular Weight349.44 g/mol
Exact Mass349.20
IUPAC Name1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane
SMILESCc1nc(N2CCCN(c3ccncc3)CC2)c(C)c(-n2cccn2)n1
InChIInChI=1S/C19H23N7/c1-15-18(22-16(2)23-19(15)26-12-3-7-21-26)25-11-4-10-24(13-14-25)17-5-8-20-9-6-17/h3,5-9,12H,4,10-11,13-14H2,1-2H3
InChIKeyUNOHQOUUXRVLEU-UHFFFAOYSA-N
XLogP2.39
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane?
The IUPAC name of 1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane (CID 166257438) is 1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane.
What is the SMILES notation for 1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane?
The canonical SMILES for 1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane is Cc1nc(N2CCCN(c3ccncc3)CC2)c(C)c(-n2cccn2)n1.
What is the InChIKey of 1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane?
The InChIKey is UNOHQOUUXRVLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7/c1-15-18(22-16(2)23-19(15)26-12-3-7-21-26)25-11-4-10-24(13-14-25)17-5-8-20-9-6-17/h3,5-9,12H,4,10-11,13-14H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane?
1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane has a molecular weight of 349.44 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-6-pyrazol-1-ylpyrimidin-4-yl)-4-pyridin-4-yl-1,4-diazepane is sourced from PubChem (CID 166257438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).