N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine

C32H37N5O5 — CID 20819755

IUPACN-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC4CCOCC4)cc23)ccc1Oc1cccnc1
InChIInChI=1S/C32H37N5O5/c1-23-18-24(5-6-29(23)42-26-4-2-9-33-21-26)36-32-27-19-31(41-25-7-14-38-15-8-25)30(20-28(27)34-22-35-32)40-13-3-10-37-11-16-39-17-12-37/h2,4-6,9,18-22,25H,3,7-8,10-17H2,1H3,(H,34,35,36)
InChIKeyZTHPBYNFZLRWDR-UHFFFAOYSA-N
MW571.68 g/mol
LogP5.53
Rot. Bonds11

About N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine

N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 20819755) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID20819755
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC NameN-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC4CCOCC4)cc23)ccc1Oc1cccnc1
InChIInChI=1S/C32H37N5O5/c1-23-18-24(5-6-29(23)42-26-4-2-9-33-21-26)36-32-27-19-31(41-25-7-14-38-15-8-25)30(20-28(27)34-22-35-32)40-13-3-10-37-11-16-39-17-12-37/h2,4-6,9,18-22,25H,3,7-8,10-17H2,1H3,(H,34,35,36)
InChIKeyZTHPBYNFZLRWDR-UHFFFAOYSA-N
XLogP5.53
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.53
H-Bond Donors ≤ 51
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 N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine (CID 20819755) is N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine is Cc1cc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC4CCOCC4)cc23)ccc1Oc1cccnc1.
What is the InChIKey of N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is ZTHPBYNFZLRWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-23-18-24(5-6-29(23)42-26-4-2-9-33-21-26)36-32-27-19-31(41-25-7-14-38-15-8-25)30(20-28(27)34-22-35-32)40-13-3-10-37-11-16-39-17-12-37/h2,4-6,9,18-22,25H,3,7-8,10-17H2,1H3,(H,34,35,36).
What are the key properties of N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine?
N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 571.68 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-pyridin-3-yloxyphenyl)-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 20819755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).