N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide

C32H40N4O5 — CID 127028050

IUPACN-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(C)c3)c2cc1OCCOC
InChIInChI=1S/C32H40N4O5/c1-20-10-24(4-5-26(20)36-31(37)32-16-21-11-22(17-32)13-23(12-21)18-32)35-30-25-14-28(40-8-6-38-2)29(41-9-7-39-3)15-27(25)33-19-34-30/h4-5,10,14-15,19,21-23H,6-9,11-13,16-18H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyATEOIYJMIPIXFL-UHFFFAOYSA-N
MW560.70 g/mol
LogP5.89
Rot. Bonds12

About N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide

N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide (PubChem CID 127028050) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide
PubChem CID127028050
Molecular FormulaC32H40N4O5
Molecular Weight560.70 g/mol
Exact Mass560.30
IUPAC NameN-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide
SMILESCOCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(C)c3)c2cc1OCCOC
InChIInChI=1S/C32H40N4O5/c1-20-10-24(4-5-26(20)36-31(37)32-16-21-11-22(17-32)13-23(12-21)18-32)35-30-25-14-28(40-8-6-38-2)29(41-9-7-39-3)15-27(25)33-19-34-30/h4-5,10,14-15,19,21-23H,6-9,11-13,16-18H2,1-3H3,(H,36,37)(H,33,34,35)
InChIKeyATEOIYJMIPIXFL-UHFFFAOYSA-N
XLogP5.89
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 55.89
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide (CID 127028050) is N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide is COCCOc1cc2ncnc(Nc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c(C)c3)c2cc1OCCOC.
What is the InChIKey of N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide?
The InChIKey is ATEOIYJMIPIXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-20-10-24(4-5-26(20)36-31(37)32-16-21-11-22(17-32)13-23(12-21)18-32)35-30-25-14-28(40-8-6-38-2)29(41-9-7-39-3)15-27(25)33-19-34-30/h4-5,10,14-15,19,21-23H,6-9,11-13,16-18H2,1-3H3,(H,36,37)(H,33,34,35).
What are the key properties of N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide?
N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-methylphenyl]adamantane-1-carboxamide is sourced from PubChem (CID 127028050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).