(2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide

C24H26ClN5O3 — CID 68956033

IUPAC(2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide
SMILESCC(C)[C@@H](Oc1cccc2ncnc(Nc3ccc(C(=O)N4CCCC4)c(Cl)c3)c12)C(N)=O
InChIInChI=1S/C24H26ClN5O3/c1-14(2)21(22(26)31)33-19-7-5-6-18-20(19)23(28-13-27-18)29-15-8-9-16(17(25)12-15)24(32)30-10-3-4-11-30/h5-9,12-14,21H,3-4,10-11H2,1-2H3,(H2,26,31)(H,27,28,29)/t21-/m1/s1
InChIKeyKYTDNHSBAUKALJ-OAQYLSRUSA-N
MW467.96 g/mol
LogP4.15
Rot. Bonds7

About (2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide

(2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide (PubChem CID 68956033) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is (2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide
PubChem CID68956033
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name(2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide
SMILESCC(C)[C@@H](Oc1cccc2ncnc(Nc3ccc(C(=O)N4CCCC4)c(Cl)c3)c12)C(N)=O
InChIInChI=1S/C24H26ClN5O3/c1-14(2)21(22(26)31)33-19-7-5-6-18-20(19)23(28-13-27-18)29-15-8-9-16(17(25)12-15)24(32)30-10-3-4-11-30/h5-9,12-14,21H,3-4,10-11H2,1-2H3,(H2,26,31)(H,27,28,29)/t21-/m1/s1
InChIKeyKYTDNHSBAUKALJ-OAQYLSRUSA-N
XLogP4.15
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-[3-chloro-4-(piperidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide
CID 16665406
2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 69491523
(2R)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanamide
CID 11568615
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
CID 68889068
azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
CID 86596659
1-[(2R)-2-[1-[4-(3-chloro-4-hydroxyanilino)quinazolin-5-yl]oxyethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 90962600
methyl (2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanoate
CID 86615532
(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypropanal
CID 87855567
(2S)-2-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxy-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 11713346
2-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-5-yl]oxy-1-pyrrolidin-1-ylpropan-1-one
CID 68619614
3-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-methylbutanamide
CID 120500534
2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-3-methylpentanamide
CID 119776940

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide?
The IUPAC name of (2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide (CID 68956033) is (2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide?
The canonical SMILES for (2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide is CC(C)[C@@H](Oc1cccc2ncnc(Nc3ccc(C(=O)N4CCCC4)c(Cl)c3)c12)C(N)=O.
What is the InChIKey of (2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide?
The InChIKey is KYTDNHSBAUKALJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-14(2)21(22(26)31)33-19-7-5-6-18-20(19)23(28-13-27-18)29-15-8-9-16(17(25)12-15)24(32)30-10-3-4-11-30/h5-9,12-14,21H,3-4,10-11H2,1-2H3,(H2,26,31)(H,27,28,29)/t21-/m1/s1.
What are the key properties of (2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide?
(2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide has a molecular weight of 467.96 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]quinazolin-5-yl]oxy-3-methylbutanamide is sourced from PubChem (CID 68956033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).