1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine

C21H18Cl2N6 — CID 46834684

IUPAC1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine
SMILESClc1ccc(CN2CC(Nc3ncnc4[nH]ncc34)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C21H18Cl2N6/c22-15-6-5-14(18(23)8-15)10-29-11-16(7-13-3-1-2-4-19(13)29)27-20-17-9-26-28-21(17)25-12-24-20/h1-6,8-9,12,16H,7,10-11H2,(H2,24,25,26,27,28)
InChIKeyJMLPHOZJFREQQD-UHFFFAOYSA-N
MW425.32 g/mol
LogP4.70
Rot. Bonds4

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

1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine (PubChem CID 46834684) has the molecular formula C21H18Cl2N6 and a molecular weight of 425.32 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine
PubChem CID46834684
Molecular FormulaC21H18Cl2N6
Molecular Weight425.32 g/mol
Exact Mass424.10
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine
SMILESClc1ccc(CN2CC(Nc3ncnc4[nH]ncc34)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C21H18Cl2N6/c22-15-6-5-14(18(23)8-15)10-29-11-16(7-13-3-1-2-4-19(13)29)27-20-17-9-26-28-21(17)25-12-24-20/h1-6,8-9,12,16H,7,10-11H2,(H2,24,25,26,27,28)
InChIKeyJMLPHOZJFREQQD-UHFFFAOYSA-N
XLogP4.70
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine (CID 46834684) is 1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine is Clc1ccc(CN2CC(Nc3ncnc4[nH]ncc34)Cc3ccccc32)c(Cl)c1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine?
The InChIKey is JMLPHOZJFREQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6/c22-15-6-5-14(18(23)8-15)10-29-11-16(7-13-3-1-2-4-19(13)29)27-20-17-9-26-28-21(17)25-12-24-20/h1-6,8-9,12,16H,7,10-11H2,(H2,24,25,26,27,28).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine?
1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine has a molecular weight of 425.32 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-2H-quinolin-3-amine is sourced from PubChem (CID 46834684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).