ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea

C20H27N7O — CID 164539385

IUPACethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea
SMILESCC.Cc1ccc(NC(=O)NC2CCN(c3nc4ncncc4[nH]3)CC2)cc1
InChIInChI=1S/C18H21N7O.C2H6/c1-12-2-4-13(5-3-12)21-18(26)22-14-6-8-25(9-7-14)17-23-15-10-19-11-20-16(15)24-17;1-2/h2-5,10-11,14H,6-9H2,1H3,(H2,21,22,26)(H,19,20,23,24);1-2H3
InChIKeyDDKHCMNQQYYTBB-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.48
Rot. Bonds3

About ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea

ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea (PubChem CID 164539385) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Nameethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea
PubChem CID164539385
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Nameethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea
SMILESCC.Cc1ccc(NC(=O)NC2CCN(c3nc4ncncc4[nH]3)CC2)cc1
InChIInChI=1S/C18H21N7O.C2H6/c1-12-2-4-13(5-3-12)21-18(26)22-14-6-8-25(9-7-14)17-23-15-10-19-11-20-16(15)24-17;1-2/h2-5,10-11,14H,6-9H2,1H3,(H2,21,22,26)(H,19,20,23,24);1-2H3
InChIKeyDDKHCMNQQYYTBB-UHFFFAOYSA-N
XLogP3.48
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea?
The IUPAC name of ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea (CID 164539385) is ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea.
What is the SMILES notation for ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea?
The canonical SMILES for ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea is CC.Cc1ccc(NC(=O)NC2CCN(c3nc4ncncc4[nH]3)CC2)cc1.
What is the InChIKey of ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea?
The InChIKey is DDKHCMNQQYYTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O.C2H6/c1-12-2-4-13(5-3-12)21-18(26)22-14-6-8-25(9-7-14)17-23-15-10-19-11-20-16(15)24-17;1-2/h2-5,10-11,14H,6-9H2,1H3,(H2,21,22,26)(H,19,20,23,24);1-2H3.
What are the key properties of ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea?
ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea has a molecular weight of 381.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylphenyl)-3-[1-(7H-purin-8-yl)piperidin-4-yl]urea is sourced from PubChem (CID 164539385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).