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

C26H28N8O4 — CID 23646077

IUPACN-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C26H28N8O4/c1-36-22-13-20-21(14-23(22)38-10-2-7-34-8-11-37-12-9-34)30-17-31-24(20)32-19-15-28-26(29-16-19)33-25(35)18-3-5-27-6-4-18/h3-6,13-17H,2,7-12H2,1H3,(H,30,31,32)(H,28,29,33,35)
InChIKeySQNAFOVAPUKUKT-UHFFFAOYSA-N
MW516.56 g/mol
LogP2.92
Rot. Bonds10

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

N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide (PubChem CID 23646077) has the molecular formula C26H28N8O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide
PubChem CID23646077
Molecular FormulaC26H28N8O4
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC NameN-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C26H28N8O4/c1-36-22-13-20-21(14-23(22)38-10-2-7-34-8-11-37-12-9-34)30-17-31-24(20)32-19-15-28-26(29-16-19)33-25(35)18-3-5-27-6-4-18/h3-6,13-17H,2,7-12H2,1H3,(H,30,31,32)(H,28,29,33,35)
InChIKeySQNAFOVAPUKUKT-UHFFFAOYSA-N
XLogP2.92
TPSA136.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide (CID 23646077) is N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide is COc1cc2c(Nc3cnc(NC(=O)c4ccncc4)nc3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide?
The InChIKey is SQNAFOVAPUKUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O4/c1-36-22-13-20-21(14-23(22)38-10-2-7-34-8-11-37-12-9-34)30-17-31-24(20)32-19-15-28-26(29-16-19)33-25(35)18-3-5-27-6-4-18/h3-6,13-17H,2,7-12H2,1H3,(H,30,31,32)(H,28,29,33,35).
What are the key properties of N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide?
N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 23646077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).