9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

C17H18Cl2N6O — CID 59705256

IUPAC9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@H]3CCNC3)nc2n1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H18Cl2N6O/c18-12-2-1-3-13(19)11(12)9-25-15-14(23-17(25)26)8-22-16(24-15)21-7-10-4-5-20-6-10/h1-3,8,10,20H,4-7,9H2,(H,23,26)(H,21,22,24)/t10-/m0/s1
InChIKeyUPLJSZLVRWGWKH-JTQLQIEISA-N
MW393.28 g/mol
LogP2.50
Rot. Bonds5

About 9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one

9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (PubChem CID 59705256) has the molecular formula C17H18Cl2N6O and a molecular weight of 393.28 g/mol. Its IUPAC name is 9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
PubChem CID59705256
Molecular FormulaC17H18Cl2N6O
Molecular Weight393.28 g/mol
Exact Mass392.09
IUPAC Name9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@H]3CCNC3)nc2n1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H18Cl2N6O/c18-12-2-1-3-13(19)11(12)9-25-15-14(23-17(25)26)8-22-16(24-15)21-7-10-4-5-20-6-10/h1-3,8,10,20H,4-7,9H2,(H,23,26)(H,21,22,24)/t10-/m0/s1
InChIKeyUPLJSZLVRWGWKH-JTQLQIEISA-N
XLogP2.50
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The IUPAC name of 9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (CID 59705256) is 9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.
What is the SMILES notation for 9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The canonical SMILES for 9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is O=c1[nH]c2cnc(NC[C@H]3CCNC3)nc2n1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The InChIKey is UPLJSZLVRWGWKH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18Cl2N6O/c18-12-2-1-3-13(19)11(12)9-25-15-14(23-17(25)26)8-22-16(24-15)21-7-10-4-5-20-6-10/h1-3,8,10,20H,4-7,9H2,(H,23,26)(H,21,22,24)/t10-/m0/s1.
What are the key properties of 9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one has a molecular weight of 393.28 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2,6-dichlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is sourced from PubChem (CID 59705256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).