N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine

C33H39N5O5 — CID 20819756

IUPACN-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine
SMILESCc1ccc(Oc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC5CCOCC5)cc34)cc2C)cn1
InChIInChI=1S/C33H39N5O5/c1-23-18-25(5-7-30(23)43-27-6-4-24(2)34-21-27)37-33-28-19-32(42-26-8-14-39-15-9-26)31(20-29(28)35-22-36-33)41-13-3-10-38-11-16-40-17-12-38/h4-7,18-22,26H,3,8-17H2,1-2H3,(H,35,36,37)
InChIKeyGULPJCXEGVAZMC-UHFFFAOYSA-N
MW585.71 g/mol
LogP5.84
Rot. Bonds11

About N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine

N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine (PubChem CID 20819756) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine
PubChem CID20819756
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC NameN-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine
SMILESCc1ccc(Oc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC5CCOCC5)cc34)cc2C)cn1
InChIInChI=1S/C33H39N5O5/c1-23-18-25(5-7-30(23)43-27-6-4-24(2)34-21-27)37-33-28-19-32(42-26-8-14-39-15-9-26)31(20-29(28)35-22-36-33)41-13-3-10-38-11-16-40-17-12-38/h4-7,18-22,26H,3,8-17H2,1-2H3,(H,35,36,37)
InChIKeyGULPJCXEGVAZMC-UHFFFAOYSA-N
XLogP5.84
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.84
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-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine?
The IUPAC name of N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine (CID 20819756) is N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine.
What is the SMILES notation for N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine?
The canonical SMILES for N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine is Cc1ccc(Oc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC5CCOCC5)cc34)cc2C)cn1.
What is the InChIKey of N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine?
The InChIKey is GULPJCXEGVAZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-23-18-25(5-7-30(23)43-27-6-4-24(2)34-21-27)37-33-28-19-32(42-26-8-14-39-15-9-26)31(20-29(28)35-22-36-33)41-13-3-10-38-11-16-40-17-12-38/h4-7,18-22,26H,3,8-17H2,1-2H3,(H,35,36,37).
What are the key properties of N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine?
N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine has a molecular weight of 585.71 g/mol, XLogP of 5.84, 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-[(6-methyl-3-pyridinyl)oxy]phenyl]-7-(3-morpholin-4-ylpropoxy)-6-(oxan-4-yloxy)quinazolin-4-amine is sourced from PubChem (CID 20819756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).