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

C27H28ClN7O4 — CID 11519624

IUPAC3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C27H28ClN7O4/c1-37-23-13-21-22(14-24(23)39-9-3-6-35-7-10-38-11-8-35)31-17-32-25(21)33-20-15-29-27(30-16-20)34-26(36)18-4-2-5-19(28)12-18/h2,4-5,12-17H,3,6-11H2,1H3,(H,31,32,33)(H,29,30,34,36)
InChIKeyAOXJOSBWMOJKHF-UHFFFAOYSA-N
MW550.02 g/mol
LogP4.18
Rot. Bonds10

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

3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (PubChem CID 11519624) has the molecular formula C27H28ClN7O4 and a molecular weight of 550.02 g/mol. Its IUPAC name is 3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
PubChem CID11519624
Molecular FormulaC27H28ClN7O4
Molecular Weight550.02 g/mol
Exact Mass549.19
IUPAC Name3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C27H28ClN7O4/c1-37-23-13-21-22(14-24(23)39-9-3-6-35-7-10-38-11-8-35)31-17-32-25(21)33-20-15-29-27(30-16-20)34-26(36)18-4-2-5-19(28)12-18/h2,4-5,12-17H,3,6-11H2,1H3,(H,31,32,33)(H,29,30,34,36)
InChIKeyAOXJOSBWMOJKHF-UHFFFAOYSA-N
XLogP4.18
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 54.18
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 3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (CID 11519624) is 3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide is COc1cc2c(Nc3cnc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The InChIKey is AOXJOSBWMOJKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O4/c1-37-23-13-21-22(14-24(23)39-9-3-6-35-7-10-38-11-8-35)31-17-32-25(21)33-20-15-29-27(30-16-20)34-26(36)18-4-2-5-19(28)12-18/h2,4-5,12-17H,3,6-11H2,1H3,(H,31,32,33)(H,29,30,34,36).
What are the key properties of 3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide has a molecular weight of 550.02 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 11519624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).