[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone

C26H20ClN5O2 — CID 150804169

IUPAC[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1)N1CCOCC1
InChIInChI=1S/C26H20ClN5O2/c27-23-11-10-22-24(31-23)25(29-17-28-22)30-21-7-2-1-5-19(21)9-8-18-4-3-6-20(16-18)26(33)32-12-14-34-15-13-32/h1-7,10-11,16-17H,12-15H2,(H,28,29,30)
InChIKeyKGMVXDYNLGLTES-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.29
Rot. Bonds3

About [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone

[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 150804169) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
PubChem CID150804169
Molecular FormulaC26H20ClN5O2
Molecular Weight469.93 g/mol
Exact Mass469.13
IUPAC Name[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1)N1CCOCC1
InChIInChI=1S/C26H20ClN5O2/c27-23-11-10-22-24(31-23)25(29-17-28-22)30-21-7-2-1-5-19(21)9-8-18-4-3-6-20(16-18)26(33)32-12-14-34-15-13-32/h1-7,10-11,16-17H,12-15H2,(H,28,29,30)
InChIKeyKGMVXDYNLGLTES-UHFFFAOYSA-N
XLogP4.29
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone (CID 150804169) is [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone is O=C(c1cccc(C#Cc2ccccc2Nc2ncnc3ccc(Cl)nc23)c1)N1CCOCC1.
What is the InChIKey of [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is KGMVXDYNLGLTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c27-23-11-10-22-24(31-23)25(29-17-28-22)30-21-7-2-1-5-19(21)9-8-18-4-3-6-20(16-18)26(33)32-12-14-34-15-13-32/h1-7,10-11,16-17H,12-15H2,(H,28,29,30).
What are the key properties of [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone?
[3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 469.93 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-[(6-chloropyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]ethynyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 150804169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).