(4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone

C21H31N7O — CID 20912378

IUPAC(4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone
SMILESCN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1
InChIInChI=1S/C21H31N7O/c1-25-10-12-26(13-11-25)21(29)16-6-5-8-27(14-16)19-18-20(23-15-22-19)28-9-4-2-3-7-17(28)24-18/h15-16H,2-14H2,1H3
InChIKeyCDHHLPQLLDETPF-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.54
Rot. Bonds2

About (4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone

(4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone (PubChem CID 20912378) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone
PubChem CID20912378
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name(4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone
SMILESCN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1
InChIInChI=1S/C21H31N7O/c1-25-10-12-26(13-11-25)21(29)16-6-5-8-27(14-16)19-18-20(23-15-22-19)28-9-4-2-3-7-17(28)24-18/h15-16H,2-14H2,1H3
InChIKeyCDHHLPQLLDETPF-UHFFFAOYSA-N
XLogP1.54
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.54
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)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone (CID 20912378) is (4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone is CN1CCN(C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone?
The InChIKey is CDHHLPQLLDETPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-25-10-12-26(13-11-25)21(29)16-6-5-8-27(14-16)19-18-20(23-15-22-19)28-9-4-2-3-7-17(28)24-18/h15-16H,2-14H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone?
(4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone has a molecular weight of 397.53 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 20912378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).