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

C29H33N7O4 — CID 23646076

IUPAC4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCCc1ccc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cc1
InChIInChI=1S/C29H33N7O4/c1-3-20-5-7-21(8-6-20)28(37)35-29-30-17-22(18-31-29)34-27-23-15-25(38-2)26(16-24(23)32-19-33-27)40-12-4-9-36-10-13-39-14-11-36/h5-8,15-19H,3-4,9-14H2,1-2H3,(H,32,33,34)(H,30,31,35,37)
InChIKeyDBUXDQRKRMIKFT-UHFFFAOYSA-N
MW543.63 g/mol
LogP4.09
Rot. Bonds11

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

4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (PubChem CID 23646076) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
PubChem CID23646076
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Name4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCCc1ccc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cc1
InChIInChI=1S/C29H33N7O4/c1-3-20-5-7-21(8-6-20)28(37)35-29-30-17-22(18-31-29)34-27-23-15-25(38-2)26(16-24(23)32-19-33-27)40-12-4-9-36-10-13-39-14-11-36/h5-8,15-19H,3-4,9-14H2,1-2H3,(H,32,33,34)(H,30,31,35,37)
InChIKeyDBUXDQRKRMIKFT-UHFFFAOYSA-N
XLogP4.09
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
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 4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The IUPAC name of 4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (CID 23646076) is 4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide is CCc1ccc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cc1.
What is the InChIKey of 4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The InChIKey is DBUXDQRKRMIKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-3-20-5-7-21(8-6-20)28(37)35-29-30-17-22(18-31-29)34-27-23-15-25(38-2)26(16-24(23)32-19-33-27)40-12-4-9-36-10-13-39-14-11-36/h5-8,15-19H,3-4,9-14H2,1-2H3,(H,32,33,34)(H,30,31,35,37).
What are the key properties of 4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide has a molecular weight of 543.63 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 23646076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).