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

C17H19ClN6O — CID 24821843

IUPAC9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@H]3CCNC3)nc2n1Cc1ccccc1Cl
InChIInChI=1S/C17H19ClN6O/c18-13-4-2-1-3-12(13)10-24-15-14(22-17(24)25)9-21-16(23-15)20-8-11-5-6-19-7-11/h1-4,9,11,19H,5-8,10H2,(H,22,25)(H,20,21,23)/t11-/m0/s1
InChIKeySANYGEPWKJGSMY-NSHDSACASA-N
MW358.83 g/mol
LogP1.84
Rot. Bonds5

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

9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (PubChem CID 24821843) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
PubChem CID24821843
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(NC[C@H]3CCNC3)nc2n1Cc1ccccc1Cl
InChIInChI=1S/C17H19ClN6O/c18-13-4-2-1-3-12(13)10-24-15-14(22-17(24)25)9-21-16(23-15)20-8-11-5-6-19-7-11/h1-4,9,11,19H,5-8,10H2,(H,22,25)(H,20,21,23)/t11-/m0/s1
InChIKeySANYGEPWKJGSMY-NSHDSACASA-N
XLogP1.84
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The IUPAC name of 9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one (CID 24821843) is 9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one.
What is the SMILES notation for 9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The canonical SMILES for 9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is O=c1[nH]c2cnc(NC[C@H]3CCNC3)nc2n1Cc1ccccc1Cl.
What is the InChIKey of 9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
The InChIKey is SANYGEPWKJGSMY-NSHDSACASA-N. The full InChI is InChI=1S/C17H19ClN6O/c18-13-4-2-1-3-12(13)10-24-15-14(22-17(24)25)9-21-16(23-15)20-8-11-5-6-19-7-11/h1-4,9,11,19H,5-8,10H2,(H,22,25)(H,20,21,23)/t11-/m0/s1.
What are the key properties of 9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one?
9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one has a molecular weight of 358.83 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chlorophenyl)methyl]-2-[[(3S)-pyrrolidin-3-yl]methylamino]-7H-purin-8-one is sourced from PubChem (CID 24821843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).