2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one

C20H21Cl2N7O — CID 59002302

IUPAC2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
SMILESCc1cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl
InChIInChI=1S/C20H21Cl2N7O/c1-12-10-24-14(13(2)15(12)21)11-29-18-16(17(22)25-19(23)26-18)28(20(29)30)9-5-8-27-6-3-4-7-27/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H2,23,25,26)
InChIKeyJVKSAIHAVXKBDV-UHFFFAOYSA-N
MW446.34 g/mol
LogP3.43
Rot. Bonds6

About 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one

2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one (PubChem CID 59002302) has the molecular formula C20H21Cl2N7O and a molecular weight of 446.34 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
PubChem CID59002302
Molecular FormulaC20H21Cl2N7O
Molecular Weight446.34 g/mol
Exact Mass445.12
IUPAC Name2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one
SMILESCc1cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl
InChIInChI=1S/C20H21Cl2N7O/c1-12-10-24-14(13(2)15(12)21)11-29-18-16(17(22)25-19(23)26-18)28(20(29)30)9-5-8-27-6-3-4-7-27/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H2,23,25,26)
InChIKeyJVKSAIHAVXKBDV-UHFFFAOYSA-N
XLogP3.43
TPSA96.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one (CID 59002302) is 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one is Cc1cnc(Cn2c(=O)n(CCCn3cccc3)c3c(Cl)nc(N)nc32)c(C)c1Cl.
What is the InChIKey of 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one?
The InChIKey is JVKSAIHAVXKBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N7O/c1-12-10-24-14(13(2)15(12)21)11-29-18-16(17(22)25-19(23)26-18)28(20(29)30)9-5-8-27-6-3-4-7-27/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H2,23,25,26).
What are the key properties of 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one?
2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one has a molecular weight of 446.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-7-(3-pyrrol-1-ylpropyl)purin-8-one is sourced from PubChem (CID 59002302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).