(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one

C27H26ClN5O4 — CID 11562662

IUPAC(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
SMILESC[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N1CCOCC1
InChIInChI=1S/C27H26ClN5O4/c1-18(27(34)33-11-13-35-14-12-33)37-24-7-4-6-22-25(24)26(31-17-30-22)32-19-8-9-23(21(28)15-19)36-16-20-5-2-3-10-29-20/h2-10,15,17-18H,11-14,16H2,1H3,(H,30,31,32)/t18-/m1/s1
InChIKeyDBSISHZEFSMQPK-GOSISDBHSA-N
MW519.99 g/mol
LogP4.63
Rot. Bonds8

About (2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one

(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one (PubChem CID 11562662) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is (2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
PubChem CID11562662
Molecular FormulaC27H26ClN5O4
Molecular Weight519.99 g/mol
Exact Mass519.17
IUPAC Name(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
SMILESC[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N1CCOCC1
InChIInChI=1S/C27H26ClN5O4/c1-18(27(34)33-11-13-35-14-12-33)37-24-7-4-6-22-25(24)26(31-17-30-22)32-19-8-9-23(21(28)15-19)36-16-20-5-2-3-10-29-20/h2-10,15,17-18H,11-14,16H2,1H3,(H,30,31,32)/t18-/m1/s1
InChIKeyDBSISHZEFSMQPK-GOSISDBHSA-N
XLogP4.63
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one (CID 11562662) is (2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one is C[C@@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N1CCOCC1.
What is the InChIKey of (2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
The InChIKey is DBSISHZEFSMQPK-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26ClN5O4/c1-18(27(34)33-11-13-35-14-12-33)37-24-7-4-6-22-25(24)26(31-17-30-22)32-19-8-9-23(21(28)15-19)36-16-20-5-2-3-10-29-20/h2-10,15,17-18H,11-14,16H2,1H3,(H,30,31,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one?
(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one has a molecular weight of 519.99 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 11562662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).