(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide

C26H26ClN5O4 — CID 11577059

IUPAC(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide
SMILESC[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO
InChIInChI=1S/C26H26ClN5O4/c1-17(26(34)32(2)12-13-33)36-23-8-5-7-21-24(23)25(30-16-29-21)31-18-9-10-22(20(27)14-18)35-15-19-6-3-4-11-28-19/h3-11,14,16-17,33H,12-13,15H2,1-2H3,(H,29,30,31)/t17-/m0/s1
InChIKeyWZEUNGUUUBFSGF-KRWDZBQOSA-N
MW507.98 g/mol
LogP4.22
Rot. Bonds10

About (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide

(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide (PubChem CID 11577059) has the molecular formula C26H26ClN5O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide
PubChem CID11577059
Molecular FormulaC26H26ClN5O4
Molecular Weight507.98 g/mol
Exact Mass507.17
IUPAC Name(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide
SMILESC[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO
InChIInChI=1S/C26H26ClN5O4/c1-17(26(34)32(2)12-13-33)36-23-8-5-7-21-24(23)25(30-16-29-21)31-18-9-10-22(20(27)14-18)35-15-19-6-3-4-11-28-19/h3-11,14,16-17,33H,12-13,15H2,1-2H3,(H,29,30,31)/t17-/m0/s1
InChIKeyWZEUNGUUUBFSGF-KRWDZBQOSA-N
XLogP4.22
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide (CID 11577059) is (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide is C[C@H](Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12)C(=O)N(C)CCO.
What is the InChIKey of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide?
The InChIKey is WZEUNGUUUBFSGF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26ClN5O4/c1-17(26(34)32(2)12-13-33)36-23-8-5-7-21-24(23)25(30-16-29-21)31-18-9-10-22(20(27)14-18)35-15-19-6-3-4-11-28-19/h3-11,14,16-17,33H,12-13,15H2,1-2H3,(H,29,30,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide?
(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide has a molecular weight of 507.98 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide is sourced from PubChem (CID 11577059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).