N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C30H29ClN6O4 — CID 77269586

IUPACN-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(C)n4)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C30H29ClN6O4/c1-4-28(38)37-12-6-9-25(37)30(39)36-24-14-21-23(15-27(24)40-3)32-17-33-29(21)35-19-10-11-26(22(31)13-19)41-16-20-8-5-7-18(2)34-20/h4-5,7-8,10-11,13-15,17,25H,1,6,9,12,16H2,2-3H3,(H,36,39)(H,32,33,35)
InChIKeyOTHDWXVVDNKJLH-UHFFFAOYSA-N
MW573.05 g/mol
LogP5.43
Rot. Bonds9

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

N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 77269586) has the molecular formula C30H29ClN6O4 and a molecular weight of 573.05 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID77269586
Molecular FormulaC30H29ClN6O4
Molecular Weight573.05 g/mol
Exact Mass572.19
IUPAC NameN-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(C)n4)c(Cl)c3)ncnc2cc1OC
InChIInChI=1S/C30H29ClN6O4/c1-4-28(38)37-12-6-9-25(37)30(39)36-24-14-21-23(15-27(24)40-3)32-17-33-29(21)35-19-10-11-26(22(31)13-19)41-16-20-8-5-7-18(2)34-20/h4-5,7-8,10-11,13-15,17,25H,1,6,9,12,16H2,2-3H3,(H,36,39)(H,32,33,35)
InChIKeyOTHDWXVVDNKJLH-UHFFFAOYSA-N
XLogP5.43
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.05
LogP ≤ 55.43
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]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylazetidine-2-carboxamide
CID 67334118
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542371
(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-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
(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
(2S)-N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 11569390
(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
1-[2-[[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 69457969
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-2-(prop-2-enoylamino)butanamide
CID 77269371

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 77269586) is N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(C)n4)c(Cl)c3)ncnc2cc1OC.
What is the InChIKey of N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is OTHDWXVVDNKJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O4/c1-4-28(38)37-12-6-9-25(37)30(39)36-24-14-21-23(15-27(24)40-3)32-17-33-29(21)35-19-10-11-26(22(31)13-19)41-16-20-8-5-7-18(2)34-20/h4-5,7-8,10-11,13-15,17,25H,1,6,9,12,16H2,2-3H3,(H,36,39)(H,32,33,35).
What are the key properties of N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
N-[4-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 573.05 g/mol, XLogP of 5.43, 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-[(6-methyl-2-pyridinyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 77269586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).