N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide

C34H43N5O4 — CID 127042286

IUPACN-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide
SMILESCOc1cc2ncnc(Nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3C)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C34H43N5O4/c1-22-4-5-26(33(40)38-34-18-23-12-24(19-34)14-25(13-23)20-34)15-28(22)37-32-27-16-31(30(41-2)17-29(27)35-21-36-32)43-9-3-6-39-7-10-42-11-8-39/h4-5,15-17,21,23-25H,3,6-14,18-20H2,1-2H3,(H,38,40)(H,35,36,37)
InChIKeyZCCCRESXCWSEMU-UHFFFAOYSA-N
MW585.75 g/mol
LogP5.49
Rot. Bonds10

About N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide

N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide (PubChem CID 127042286) has the molecular formula C34H43N5O4 and a molecular weight of 585.75 g/mol. Its IUPAC name is N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide
PubChem CID127042286
Molecular FormulaC34H43N5O4
Molecular Weight585.75 g/mol
Exact Mass585.33
IUPAC NameN-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide
SMILESCOc1cc2ncnc(Nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3C)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C34H43N5O4/c1-22-4-5-26(33(40)38-34-18-23-12-24(19-34)14-25(13-23)20-34)15-28(22)37-32-27-16-31(30(41-2)17-29(27)35-21-36-32)43-9-3-6-39-7-10-42-11-8-39/h4-5,15-17,21,23-25H,3,6-14,18-20H2,1-2H3,(H,38,40)(H,35,36,37)
InChIKeyZCCCRESXCWSEMU-UHFFFAOYSA-N
XLogP5.49
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 3038522
CID 3038522
CID 24864553
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CID 9914412
CID 9914412
CID 78323434
CID 78323434
CID 23646072
CID 23646072
CID 5494424
CID 5494424
CID 11519624
CID 11519624
CID 23646073
CID 23646073
CID 5330170
CID 5330170
CID 5330171
CID 5330171
CID 5330172
CID 5330172
CID 5330176
CID 5330176

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide?
The IUPAC name of N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide (CID 127042286) is N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide.
What is the SMILES notation for N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide?
The canonical SMILES for N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide is COc1cc2ncnc(Nc3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)ccc3C)c2cc1OCCCN1CCOCC1.
What is the InChIKey of N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide?
The InChIKey is ZCCCRESXCWSEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O4/c1-22-4-5-26(33(40)38-34-18-23-12-24(19-34)14-25(13-23)20-34)15-28(22)37-32-27-16-31(30(41-2)17-29(27)35-21-36-32)43-9-3-6-39-7-10-42-11-8-39/h4-5,15-17,21,23-25H,3,6-14,18-20H2,1-2H3,(H,38,40)(H,35,36,37).
What are the key properties of N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide?
N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide has a molecular weight of 585.75 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 127042286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).