5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine

C21H19Cl2N5O — CID 171621071

IUPAC5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c(Cc4cccc(Cl)c4)[nH]nc23)cc1
InChIInChI=1S/C21H19Cl2N5O/c1-28(12-13-6-8-16(29-2)9-7-13)20-19-18(24-21(23)25-20)17(26-27-19)11-14-4-3-5-15(22)10-14/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyOFFJJUYWXWTRQM-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.90
Rot. Bonds6

About 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine

5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 171621071) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID171621071
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c(Cc4cccc(Cl)c4)[nH]nc23)cc1
InChIInChI=1S/C21H19Cl2N5O/c1-28(12-13-6-8-16(29-2)9-7-13)20-19-18(24-21(23)25-20)17(26-27-19)11-14-4-3-5-15(22)10-14/h3-10H,11-12H2,1-2H3,(H,26,27)
InChIKeyOFFJJUYWXWTRQM-UHFFFAOYSA-N
XLogP4.90
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine (CID 171621071) is 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine is COc1ccc(CN(C)c2nc(Cl)nc3c(Cc4cccc(Cl)c4)[nH]nc23)cc1.
What is the InChIKey of 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is OFFJJUYWXWTRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c1-28(12-13-6-8-16(29-2)9-7-13)20-19-18(24-21(23)25-20)17(26-27-19)11-14-4-3-5-15(22)10-14/h3-10H,11-12H2,1-2H3,(H,26,27).
What are the key properties of 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine?
5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 428.32 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 171621071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).