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

C32H34N8O — CID 50898519

IUPAC4-methyl-1-N-[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCc1ccc(Nc2ncnc3cc(OCCCN4CCCCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C32H34N8O/c1-23-8-9-26(17-29(23)39-32-34-20-25(21-35-32)24-7-5-12-33-19-24)38-31-28-11-10-27(18-30(28)36-22-37-31)41-16-6-15-40-13-3-2-4-14-40/h5,7-12,17-22H,2-4,6,13-16H2,1H3,(H,34,35,39)(H,36,37,38)
InChIKeyVTMZVLJPBOBMNY-UHFFFAOYSA-N
MW546.68 g/mol
LogP6.53
Rot. Bonds10

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

4-methyl-1-N-[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 50898519) has the molecular formula C32H34N8O and a molecular weight of 546.68 g/mol. Its IUPAC name is 4-methyl-1-N-[7-(3-piperidin-1-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-piperidin-1-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
PubChem CID50898519
Molecular FormulaC32H34N8O
Molecular Weight546.68 g/mol
Exact Mass546.29
IUPAC Name4-methyl-1-N-[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESCc1ccc(Nc2ncnc3cc(OCCCN4CCCCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1
InChIInChI=1S/C32H34N8O/c1-23-8-9-26(17-29(23)39-32-34-20-25(21-35-32)24-7-5-12-33-19-24)38-31-28-11-10-27(18-30(28)36-22-37-31)41-16-6-15-40-13-3-2-4-14-40/h5,7-12,17-22H,2-4,6,13-16H2,1H3,(H,34,35,39)(H,36,37,38)
InChIKeyVTMZVLJPBOBMNY-UHFFFAOYSA-N
XLogP6.53
TPSA100.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 56.53
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-1-N-[7-(3-piperidin-1-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-piperidin-1-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 50898519) is 4-methyl-1-N-[7-(3-piperidin-1-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-piperidin-1-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-piperidin-1-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is Cc1ccc(Nc2ncnc3cc(OCCCN4CCCCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1.
What is the InChIKey of 4-methyl-1-N-[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is VTMZVLJPBOBMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O/c1-23-8-9-26(17-29(23)39-32-34-20-25(21-35-32)24-7-5-12-33-19-24)38-31-28-11-10-27(18-30(28)36-22-37-31)41-16-6-15-40-13-3-2-4-14-40/h5,7-12,17-22H,2-4,6,13-16H2,1H3,(H,34,35,39)(H,36,37,38).
What are the key properties of 4-methyl-1-N-[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
4-methyl-1-N-[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 546.68 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-3-N-(5-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 50898519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).