(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C25H25ClFN5O4 — CID 44542217

IUPAC(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC
InChIInChI=1S/C25H25ClFN5O4/c1-3-23(33)32-8-4-5-21(32)25(34)31-20-12-16-19(13-22(20)36-10-9-35-2)28-14-29-24(16)30-15-6-7-18(27)17(26)11-15/h3,6-7,11-14,21H,1,4-5,8-10H2,2H3,(H,31,34)(H,28,29,30)/t21-/m0/s1
InChIKeyGWJRFFSJMPWCMO-NRFANRHFSA-N
MW513.96 g/mol
LogP4.31
Rot. Bonds9

About (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 44542217) has the molecular formula C25H25ClFN5O4 and a molecular weight of 513.96 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID44542217
Molecular FormulaC25H25ClFN5O4
Molecular Weight513.96 g/mol
Exact Mass513.16
IUPAC Name(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC
InChIInChI=1S/C25H25ClFN5O4/c1-3-23(33)32-8-4-5-21(32)25(34)31-20-12-16-19(13-22(20)36-10-9-35-2)28-14-29-24(16)30-15-6-7-18(27)17(26)11-15/h3,6-7,11-14,21H,1,4-5,8-10H2,2H3,(H,31,34)(H,28,29,30)/t21-/m0/s1
InChIKeyGWJRFFSJMPWCMO-NRFANRHFSA-N
XLogP4.31
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 44542217) is (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOC.
What is the InChIKey of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is GWJRFFSJMPWCMO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClFN5O4/c1-3-23(33)32-8-4-5-21(32)25(34)31-20-12-16-19(13-22(20)36-10-9-35-2)28-14-29-24(16)30-15-6-7-18(27)17(26)11-15/h3,6-7,11-14,21H,1,4-5,8-10H2,2H3,(H,31,34)(H,28,29,30)/t21-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 513.96 g/mol, XLogP of 4.31, 9 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-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44542217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).