2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one

C33H27Cl2N5O — CID 10231900

IUPAC2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one
SMILESNc1nc(=O)c2c(ncn2Cc2ccc(-c3ccc(CCl)cc3)cc2)n1Cc1ccc(-c2ccc(CCl)cc2)cc1
InChIInChI=1S/C33H27Cl2N5O/c34-17-22-1-9-26(10-2-22)28-13-5-24(6-14-28)19-39-21-37-31-30(39)32(41)38-33(36)40(31)20-25-7-15-29(16-8-25)27-11-3-23(18-35)4-12-27/h1-16,21H,17-20H2,(H2,36,38,41)
InChIKeyFGFMEIVHMWXCKK-UHFFFAOYSA-N
MW580.52 g/mol
LogP7.08
Rot. Bonds8

About 2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one

2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one (PubChem CID 10231900) has the molecular formula C33H27Cl2N5O and a molecular weight of 580.52 g/mol. Its IUPAC name is 2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one.

Molecular Properties

Compound Name2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one
PubChem CID10231900
Molecular FormulaC33H27Cl2N5O
Molecular Weight580.52 g/mol
Exact Mass579.16
IUPAC Name2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one
SMILESNc1nc(=O)c2c(ncn2Cc2ccc(-c3ccc(CCl)cc3)cc2)n1Cc1ccc(-c2ccc(CCl)cc2)cc1
InChIInChI=1S/C33H27Cl2N5O/c34-17-22-1-9-26(10-2-22)28-13-5-24(6-14-28)19-39-21-37-31-30(39)32(41)38-33(36)40(31)20-25-7-15-29(16-8-25)27-11-3-23(18-35)4-12-27/h1-16,21H,17-20H2,(H2,36,38,41)
InChIKeyFGFMEIVHMWXCKK-UHFFFAOYSA-N
XLogP7.08
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one?
The IUPAC name of 2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one (CID 10231900) is 2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one.
What is the SMILES notation for 2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one?
The canonical SMILES for 2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one is Nc1nc(=O)c2c(ncn2Cc2ccc(-c3ccc(CCl)cc3)cc2)n1Cc1ccc(-c2ccc(CCl)cc2)cc1.
What is the InChIKey of 2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one?
The InChIKey is FGFMEIVHMWXCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2N5O/c34-17-22-1-9-26(10-2-22)28-13-5-24(6-14-28)19-39-21-37-31-30(39)32(41)38-33(36)40(31)20-25-7-15-29(16-8-25)27-11-3-23(18-35)4-12-27/h1-16,21H,17-20H2,(H2,36,38,41).
What are the key properties of 2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one?
2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one has a molecular weight of 580.52 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,7-bis[[4-[4-(chloromethyl)phenyl]phenyl]methyl]purin-6-one is sourced from PubChem (CID 10231900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).