5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide

C27H29N5O4S — CID 44591671

IUPAC5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide
SMILESCOc1cc2c(Nc3ccc(C(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C27H29N5O4S/c1-34-22-16-20-21(17-23(22)36-13-5-10-32-11-14-35-15-12-32)28-18-29-26(20)31-25-9-8-24(37-25)27(33)30-19-6-3-2-4-7-19/h2-4,6-9,16-18H,5,10-15H2,1H3,(H,30,33)(H,28,29,31)
InChIKeyRPSFIQJOUUTWRS-UHFFFAOYSA-N
MW519.63 g/mol
LogP4.80
Rot. Bonds10

About 5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide

5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide (PubChem CID 44591671) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide
PubChem CID44591671
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide
SMILESCOc1cc2c(Nc3ccc(C(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C27H29N5O4S/c1-34-22-16-20-21(17-23(22)36-13-5-10-32-11-14-35-15-12-32)28-18-29-26(20)31-25-9-8-24(37-25)27(33)30-19-6-3-2-4-7-19/h2-4,6-9,16-18H,5,10-15H2,1H3,(H,30,33)(H,28,29,31)
InChIKeyRPSFIQJOUUTWRS-UHFFFAOYSA-N
XLogP4.80
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 54.80
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 5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide?
The IUPAC name of 5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide (CID 44591671) is 5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide.
What is the SMILES notation for 5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide?
The canonical SMILES for 5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide is COc1cc2c(Nc3ccc(C(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide?
The InChIKey is RPSFIQJOUUTWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-34-22-16-20-21(17-23(22)36-13-5-10-32-11-14-35-15-12-32)28-18-29-26(20)31-25-9-8-24(37-25)27(33)30-19-6-3-2-4-7-19/h2-4,6-9,16-18H,5,10-15H2,1H3,(H,30,33)(H,28,29,31).
What are the key properties of 5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide?
5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-N-phenylthiophene-2-carboxamide is sourced from PubChem (CID 44591671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).