1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

C31H34N8O — CID 50898520

IUPAC1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCCN(CC)CCCOc1ccc2c(Nc3ccc(C)c(Nc4ncc(-c5cccnc5)cn4)c3)ncnc2c1
InChIInChI=1S/C31H34N8O/c1-4-39(5-2)14-7-15-40-26-11-12-27-29(17-26)35-21-36-30(27)37-25-10-9-22(3)28(16-25)38-31-33-19-24(20-34-31)23-8-6-13-32-18-23/h6,8-13,16-21H,4-5,7,14-15H2,1-3H3,(H,33,34,38)(H,35,36,37)
InChIKeyWQIDEXUPWOIQDI-UHFFFAOYSA-N
MW534.67 g/mol
LogP6.39
Rot. Bonds12

About 1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 50898520) has the molecular formula C31H34N8O and a molecular weight of 534.67 g/mol. Its IUPAC name is 1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
PubChem CID50898520
Molecular FormulaC31H34N8O
Molecular Weight534.67 g/mol
Exact Mass534.29
IUPAC Name1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCCN(CC)CCCOc1ccc2c(Nc3ccc(C)c(Nc4ncc(-c5cccnc5)cn4)c3)ncnc2c1
InChIInChI=1S/C31H34N8O/c1-4-39(5-2)14-7-15-40-26-11-12-27-29(17-26)35-21-36-30(27)37-25-10-9-22(3)28(16-25)38-31-33-19-24(20-34-31)23-8-6-13-32-18-23/h6,8-13,16-21H,4-5,7,14-15H2,1-3H3,(H,33,34,38)(H,35,36,37)
InChIKeyWQIDEXUPWOIQDI-UHFFFAOYSA-N
XLogP6.39
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The IUPAC name of 1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 50898520) is 1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is CCN(CC)CCCOc1ccc2c(Nc3ccc(C)c(Nc4ncc(-c5cccnc5)cn4)c3)ncnc2c1.
What is the InChIKey of 1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is WQIDEXUPWOIQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O/c1-4-39(5-2)14-7-15-40-26-11-12-27-29(17-26)35-21-36-30(27)37-25-10-9-22(3)28(16-25)38-31-33-19-24(20-34-31)23-8-6-13-32-18-23/h6,8-13,16-21H,4-5,7,14-15H2,1-3H3,(H,33,34,38)(H,35,36,37).
What are the key properties of 1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 534.67 g/mol, XLogP of 6.39, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[7-[3-(diethylamino)propoxy]quinazolin-4-yl]-4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 50898520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).