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

C31H32N8O2 — CID 50898518

IUPAC4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C31H32N8O2/c1-22-5-6-25(16-28(22)38-31-33-19-24(20-34-31)23-4-2-9-32-18-23)37-30-27-8-7-26(17-29(27)35-21-36-30)41-13-3-10-39-11-14-40-15-12-39/h2,4-9,16-21H,3,10-15H2,1H3,(H,33,34,38)(H,35,36,37)
InChIKeyIIDXPMBKJWZQEU-UHFFFAOYSA-N
MW548.65 g/mol
LogP5.38
Rot. Bonds10

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

4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 50898518) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
PubChem CID50898518
Molecular FormulaC31H32N8O2
Molecular Weight548.65 g/mol
Exact Mass548.26
IUPAC Name4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C31H32N8O2/c1-22-5-6-25(16-28(22)38-31-33-19-24(20-34-31)23-4-2-9-32-18-23)37-30-27-8-7-26(17-29(27)35-21-36-30)41-13-3-10-39-11-14-40-15-12-39/h2,4-9,16-21H,3,10-15H2,1H3,(H,33,34,38)(H,35,36,37)
InChIKeyIIDXPMBKJWZQEU-UHFFFAOYSA-N
XLogP5.38
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 50898518) is 4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is Cc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1.
What is the InChIKey of 4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is IIDXPMBKJWZQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-22-5-6-25(16-28(22)38-31-33-19-24(20-34-31)23-4-2-9-32-18-23)37-30-27-8-7-26(17-29(27)35-21-36-30)41-13-3-10-39-11-14-40-15-12-39/h2,4-9,16-21H,3,10-15H2,1H3,(H,33,34,38)(H,35,36,37).
What are the key properties of 4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 548.65 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 50898518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).