N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide

C25H23N9O3 — CID 137398347

IUPACN-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)N4CCOCC4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C25H23N9O3/c1-16-10-17(3-5-21(16)37-23-12-22-32-29-15-34(22)14-28-23)30-24-19-11-18(2-4-20(19)26-13-27-24)31-25(35)33-6-8-36-9-7-33/h2-5,10-15H,6-9H2,1H3,(H,31,35)(H,26,27,30)
InChIKeyFBGNWXLLNHRIIP-UHFFFAOYSA-N
MW497.52 g/mol
LogP3.78
Rot. Bonds5

About N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide

N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide (PubChem CID 137398347) has the molecular formula C25H23N9O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide
PubChem CID137398347
Molecular FormulaC25H23N9O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC NameN-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide
SMILESCc1cc(Nc2ncnc3ccc(NC(=O)N4CCOCC4)cc23)ccc1Oc1cc2nncn2cn1
InChIInChI=1S/C25H23N9O3/c1-16-10-17(3-5-21(16)37-23-12-22-32-29-15-34(22)14-28-23)30-24-19-11-18(2-4-20(19)26-13-27-24)31-25(35)33-6-8-36-9-7-33/h2-5,10-15H,6-9H2,1H3,(H,31,35)(H,26,27,30)
InChIKeyFBGNWXLLNHRIIP-UHFFFAOYSA-N
XLogP3.78
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide?
The IUPAC name of N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide (CID 137398347) is N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide is Cc1cc(Nc2ncnc3ccc(NC(=O)N4CCOCC4)cc23)ccc1Oc1cc2nncn2cn1.
What is the InChIKey of N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide?
The InChIKey is FBGNWXLLNHRIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O3/c1-16-10-17(3-5-21(16)37-23-12-22-32-29-15-34(22)14-28-23)30-24-19-11-18(2-4-20(19)26-13-27-24)31-25(35)33-6-8-36-9-7-33/h2-5,10-15H,6-9H2,1H3,(H,31,35)(H,26,27,30).
What are the key properties of N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide?
N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]morpholine-4-carboxamide is sourced from PubChem (CID 137398347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).