N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine

C19H15Cl2N5O — CID 154941880

IUPACN-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccccc1-c1nc(NCc2ccc(Cl)c(Cl)c2)nc2cn[nH]c12
InChIInChI=1S/C19H15Cl2N5O/c1-27-16-5-3-2-4-12(16)17-18-15(10-23-26-18)24-19(25-17)22-9-11-6-7-13(20)14(21)8-11/h2-8,10H,9H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyQWPOSKPQQUBGMZ-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.95
Rot. Bonds5

About N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine

N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine (PubChem CID 154941880) has the molecular formula C19H15Cl2N5O and a molecular weight of 400.27 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine
PubChem CID154941880
Molecular FormulaC19H15Cl2N5O
Molecular Weight400.27 g/mol
Exact Mass399.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1ccccc1-c1nc(NCc2ccc(Cl)c(Cl)c2)nc2cn[nH]c12
InChIInChI=1S/C19H15Cl2N5O/c1-27-16-5-3-2-4-12(16)17-18-15(10-23-26-18)24-19(25-17)22-9-11-6-7-13(20)14(21)8-11/h2-8,10H,9H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyQWPOSKPQQUBGMZ-UHFFFAOYSA-N
XLogP4.95
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine (CID 154941880) is N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine is COc1ccccc1-c1nc(NCc2ccc(Cl)c(Cl)c2)nc2cn[nH]c12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is QWPOSKPQQUBGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O/c1-27-16-5-3-2-4-12(16)17-18-15(10-23-26-18)24-19(25-17)22-9-11-6-7-13(20)14(21)8-11/h2-8,10H,9H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 400.27 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-7-(2-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 154941880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).