(4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone

C21H29N7O — CID 134697208

IUPAC(4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone
SMILESCc1cnccc1N1CCCN(c2cncc(C(=O)N3CCN(C)CC3)n2)CC1
InChIInChI=1S/C21H29N7O/c1-17-14-22-5-4-19(17)26-6-3-7-27(13-12-26)20-16-23-15-18(24-20)21(29)28-10-8-25(2)9-11-28/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyQRNIZDWFBMPENG-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.28
Rot. Bonds3

About (4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone

(4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone (PubChem CID 134697208) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone
PubChem CID134697208
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name(4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone
SMILESCc1cnccc1N1CCCN(c2cncc(C(=O)N3CCN(C)CC3)n2)CC1
InChIInChI=1S/C21H29N7O/c1-17-14-22-5-4-19(17)26-6-3-7-27(13-12-26)20-16-23-15-18(24-20)21(29)28-10-8-25(2)9-11-28/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyQRNIZDWFBMPENG-UHFFFAOYSA-N
XLogP1.28
TPSA68.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone (CID 134697208) is (4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone is Cc1cnccc1N1CCCN(c2cncc(C(=O)N3CCN(C)CC3)n2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone?
The InChIKey is QRNIZDWFBMPENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-17-14-22-5-4-19(17)26-6-3-7-27(13-12-26)20-16-23-15-18(24-20)21(29)28-10-8-25(2)9-11-28/h4-5,14-16H,3,6-13H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone?
(4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone has a molecular weight of 395.51 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]pyrazin-2-yl]methanone is sourced from PubChem (CID 134697208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).