(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C28H25ClN6O3 — CID 44542371

IUPAC(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIInChI=1S/C28H25ClN6O3/c1-2-26(36)35-13-5-7-24(35)28(37)34-18-8-10-23-21(14-18)27(32-17-31-23)33-19-9-11-25(22(29)15-19)38-16-20-6-3-4-12-30-20/h2-4,6,8-12,14-15,17,24H,1,5,7,13,16H2,(H,34,37)(H,31,32,33)/t24-/m0/s1
InChIKeyPATOINKGPJAMCV-DEOSSOPVSA-N
MW529.00 g/mol
LogP5.12
Rot. Bonds8

About (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 44542371) has the molecular formula C28H25ClN6O3 and a molecular weight of 529.00 g/mol. Its IUPAC name is (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID44542371
Molecular FormulaC28H25ClN6O3
Molecular Weight529.00 g/mol
Exact Mass528.17
IUPAC Name(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
InChIInChI=1S/C28H25ClN6O3/c1-2-26(36)35-13-5-7-24(35)28(37)34-18-8-10-23-21(14-18)27(32-17-31-23)33-19-9-11-25(22(29)15-19)38-16-20-6-3-4-12-30-20/h2-4,6,8-12,14-15,17,24H,1,5,7,13,16H2,(H,34,37)(H,31,32,33)/t24-/m0/s1
InChIKeyPATOINKGPJAMCV-DEOSSOPVSA-N
XLogP5.12
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.00
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide
CID 11496823
(2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 67332457
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide
CID 67334118
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67334878
N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 77269586
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]azetidine-2-carboxamide
CID 11518265
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]azetidine-3-carboxamide
CID 11554402
(2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 67332906
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide
CID 67334051
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67336493
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140610829
1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone
CID 11692459

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 44542371) is (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1.
What is the InChIKey of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is PATOINKGPJAMCV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25ClN6O3/c1-2-26(36)35-13-5-7-24(35)28(37)34-18-8-10-23-21(14-18)27(32-17-31-23)33-19-9-11-25(22(29)15-19)38-16-20-6-3-4-12-30-20/h2-4,6,8-12,14-15,17,24H,1,5,7,13,16H2,(H,34,37)(H,31,32,33)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 529.00 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44542371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).