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

C31H32N8O — CID 50898521

IUPAC4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine
SMILESCc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C31H32N8O/c1-22-7-8-25(16-28(22)38-31-33-19-24(20-34-31)23-6-4-11-32-18-23)37-30-27-10-9-26(17-29(27)35-21-36-30)40-15-5-14-39-12-2-3-13-39/h4,6-11,16-21H,2-3,5,12-15H2,1H3,(H,33,34,38)(H,35,36,37)
InChIKeyIESKIIZEQNQSBR-UHFFFAOYSA-N
MW532.65 g/mol
LogP6.14
Rot. Bonds10

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

4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine (PubChem CID 50898521) has the molecular formula C31H32N8O and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine
PubChem CID50898521
Molecular FormulaC31H32N8O
Molecular Weight532.65 g/mol
Exact Mass532.27
IUPAC Name4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine
SMILESCc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C31H32N8O/c1-22-7-8-25(16-28(22)38-31-33-19-24(20-34-31)23-6-4-11-32-18-23)37-30-27-10-9-26(17-29(27)35-21-36-30)40-15-5-14-39-12-2-3-13-39/h4,6-11,16-21H,2-3,5,12-15H2,1H3,(H,33,34,38)(H,35,36,37)
InChIKeyIESKIIZEQNQSBR-UHFFFAOYSA-N
XLogP6.14
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 56.14
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 4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine?
The IUPAC name of 4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine (CID 50898521) is 4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine?
The canonical SMILES for 4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine is Cc1ccc(Nc2ncnc3cc(OCCCN4CCCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1.
What is the InChIKey of 4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine?
The InChIKey is IESKIIZEQNQSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O/c1-22-7-8-25(16-28(22)38-31-33-19-24(20-34-31)23-6-4-11-32-18-23)37-30-27-10-9-26(17-29(27)35-21-36-30)40-15-5-14-39-12-2-3-13-39/h4,6-11,16-21H,2-3,5,12-15H2,1H3,(H,33,34,38)(H,35,36,37).
What are the key properties of 4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine?
4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine has a molecular weight of 532.65 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-N-(5-pyridin-3-ylpyrimidin-2-yl)-1-N-[7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 50898521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).