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

C27H29N7O4 — CID 23646072

IUPACN-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,30,31,32)(H,28,29,33,35)
InChIKeyLYDTZBUSUCDSRL-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.53
Rot. Bonds10

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

N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (PubChem CID 23646072) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
PubChem CID23646072
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC NameN-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(H,30,31,32)(H,28,29,33,35)
InChIKeyLYDTZBUSUCDSRL-UHFFFAOYSA-N
XLogP3.53
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.53
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 N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The IUPAC name of N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide (CID 23646072) is N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide.
What is the SMILES notation for N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The canonical SMILES for N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide is COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide?
The InChIKey is LYDTZBUSUCDSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c1-36-23-14-21-22(15-24(23)38-11-5-8-34-9-12-37-13-10-34)30-18-31-25(21)32-20-16-28-27(29-17-20)33-26(35)19-6-3-2-4-7-19/h2-4,6-7,14-18H,5,8-13H2,1H3,(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]benzamide?
N-[5-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide has a molecular weight of 515.57 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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]benzamide is sourced from PubChem (CID 23646072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).