N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide

C29H27ClN6O4 — CID 67336493

IUPACN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)Nc2cc3c(Nc4ccc(OCc5ccccn5)c(Cl)c4)ncnc3cc2OC)C1
InChIInChI=1S/C29H27ClN6O4/c1-3-27(37)36-11-9-18(15-36)29(38)35-24-13-21-23(14-26(24)39-2)32-17-33-28(21)34-19-7-8-25(22(30)12-19)40-16-20-6-4-5-10-31-20/h3-8,10,12-14,17-18H,1,9,11,15-16H2,2H3,(H,35,38)(H,32,33,34)
InChIKeyAGNFPBNSRIKXTL-UHFFFAOYSA-N
MW559.03 g/mol
LogP4.98
Rot. Bonds9

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 67336493) has the molecular formula C29H27ClN6O4 and a molecular weight of 559.03 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
PubChem CID67336493
Molecular FormulaC29H27ClN6O4
Molecular Weight559.03 g/mol
Exact Mass558.18
IUPAC NameN-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)Nc2cc3c(Nc4ccc(OCc5ccccn5)c(Cl)c4)ncnc3cc2OC)C1
InChIInChI=1S/C29H27ClN6O4/c1-3-27(37)36-11-9-18(15-36)29(38)35-24-13-21-23(14-26(24)39-2)32-17-33-28(21)34-19-7-8-25(22(30)12-19)40-16-20-6-4-5-10-31-20/h3-8,10,12-14,17-18H,1,9,11,15-16H2,2H3,(H,35,38)(H,32,33,34)
InChIKeyAGNFPBNSRIKXTL-UHFFFAOYSA-N
XLogP4.98
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.03
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide
CID 67334118
(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]-2-(prop-2-enoylamino)butanamide
CID 77269371
1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone
CID 11692459
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]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542371
(2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 67332457
(3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid
CID 146469908
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide
CID 175207261
(2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 67332906
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]azetidine-3-carboxamide
CID 11554402

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 67336493) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(C(=O)Nc2cc3c(Nc4ccc(OCc5ccccn5)c(Cl)c4)ncnc3cc2OC)C1.
What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
The InChIKey is AGNFPBNSRIKXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6O4/c1-3-27(37)36-11-9-18(15-36)29(38)35-24-13-21-23(14-26(24)39-2)32-17-33-28(21)34-19-7-8-25(22(30)12-19)40-16-20-6-4-5-10-31-20/h3-8,10,12-14,17-18H,1,9,11,15-16H2,2H3,(H,35,38)(H,32,33,34).
What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide?
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 559.03 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 67336493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).