6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one

C17H18Cl2N6O — CID 45142257

IUPAC6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one
SMILESNC1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C17H18Cl2N6O/c18-11-2-1-10(12(19)7-11)8-17(20)3-5-25(6-4-17)15-13-14(21-9-22-15)24-16(26)23-13/h1-2,7,9H,3-6,8,20H2,(H2,21,22,23,24,26)
InChIKeyUTOUZRCPKJQTHW-UHFFFAOYSA-N
MW393.28 g/mol
LogP2.49
Rot. Bonds3

About 6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one

6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one (PubChem CID 45142257) has the molecular formula C17H18Cl2N6O and a molecular weight of 393.28 g/mol. Its IUPAC name is 6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one
PubChem CID45142257
Molecular FormulaC17H18Cl2N6O
Molecular Weight393.28 g/mol
Exact Mass392.09
IUPAC Name6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one
SMILESNC1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1
InChIInChI=1S/C17H18Cl2N6O/c18-11-2-1-10(12(19)7-11)8-17(20)3-5-25(6-4-17)15-13-14(21-9-22-15)24-16(26)23-13/h1-2,7,9H,3-6,8,20H2,(H2,21,22,23,24,26)
InChIKeyUTOUZRCPKJQTHW-UHFFFAOYSA-N
XLogP2.49
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one?
The IUPAC name of 6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one (CID 45142257) is 6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one.
What is the SMILES notation for 6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one?
The canonical SMILES for 6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one is NC1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]c(=O)[nH]c23)CC1.
What is the InChIKey of 6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one?
The InChIKey is UTOUZRCPKJQTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6O/c18-11-2-1-10(12(19)7-11)8-17(20)3-5-25(6-4-17)15-13-14(21-9-22-15)24-16(26)23-13/h1-2,7,9H,3-6,8,20H2,(H2,21,22,23,24,26).
What are the key properties of 6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one?
6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one has a molecular weight of 393.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-[(2,4-dichlorophenyl)methyl]piperidin-1-yl]-7,9-dihydropurin-8-one is sourced from PubChem (CID 45142257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).