[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone

C20H22FN7O — CID 138383415

IUPAC[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
SMILESCCc1ncnc(N2CCCN(C(=O)c3cc(-c4ccccn4)n[nH]3)CC2)c1F
InChIInChI=1S/C20H22FN7O/c1-2-14-18(21)19(24-13-23-14)27-8-5-9-28(11-10-27)20(29)17-12-16(25-26-17)15-6-3-4-7-22-15/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,25,26)
InChIKeyWMBZCFQZEWISPA-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.32
Rot. Bonds4

About [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone

[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone (PubChem CID 138383415) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
PubChem CID138383415
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
SMILESCCc1ncnc(N2CCCN(C(=O)c3cc(-c4ccccn4)n[nH]3)CC2)c1F
InChIInChI=1S/C20H22FN7O/c1-2-14-18(21)19(24-13-23-14)27-8-5-9-28(11-10-27)20(29)17-12-16(25-26-17)15-6-3-4-7-22-15/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,25,26)
InChIKeyWMBZCFQZEWISPA-UHFFFAOYSA-N
XLogP2.32
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone (CID 138383415) is [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone is CCc1ncnc(N2CCCN(C(=O)c3cc(-c4ccccn4)n[nH]3)CC2)c1F.
What is the InChIKey of [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is WMBZCFQZEWISPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-2-14-18(21)19(24-13-23-14)27-8-5-9-28(11-10-27)20(29)17-12-16(25-26-17)15-6-3-4-7-22-15/h3-4,6-7,12-13H,2,5,8-11H2,1H3,(H,25,26).
What are the key properties of [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 395.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 138383415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).