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

C31H31ClN6O5 — CID 44542671

IUPAC(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCOC
InChIInChI=1S/C31H31ClN6O5/c1-3-29(39)38-12-6-8-26(38)31(40)37-25-16-22-24(17-28(25)42-14-13-41-2)34-19-35-30(22)36-20-9-10-27(23(32)15-20)43-18-21-7-4-5-11-33-21/h3-5,7,9-11,15-17,19,26H,1,6,8,12-14,18H2,2H3,(H,37,40)(H,34,35,36)/t26-/m0/s1
InChIKeyLIERQLOQHPAGLG-SANMLTNESA-N
MW603.08 g/mol
LogP5.14
Rot. Bonds12

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

(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 44542671) has the molecular formula C31H31ClN6O5 and a molecular weight of 603.08 g/mol. Its IUPAC name is (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID44542671
Molecular FormulaC31H31ClN6O5
Molecular Weight603.08 g/mol
Exact Mass602.20
IUPAC Name(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCOC
InChIInChI=1S/C31H31ClN6O5/c1-3-29(39)38-12-6-8-26(38)31(40)37-25-16-22-24(17-28(25)42-14-13-41-2)34-19-35-30(22)36-20-9-10-27(23(32)15-20)43-18-21-7-4-5-11-33-21/h3-5,7,9-11,15-17,19,26H,1,6,8,12-14,18H2,2H3,(H,37,40)(H,34,35,36)/t26-/m0/s1
InChIKeyLIERQLOQHPAGLG-SANMLTNESA-N
XLogP5.14
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 44542671) is (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)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]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCOC.
What is the InChIKey of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is LIERQLOQHPAGLG-SANMLTNESA-N. The full InChI is InChI=1S/C31H31ClN6O5/c1-3-29(39)38-12-6-8-26(38)31(40)37-25-16-22-24(17-28(25)42-14-13-41-2)34-19-35-30(22)36-20-9-10-27(23(32)15-20)43-18-21-7-4-5-11-33-21/h3-5,7,9-11,15-17,19,26H,1,6,8,12-14,18H2,2H3,(H,37,40)(H,34,35,36)/t26-/m0/s1.
What are the key properties of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 603.08 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44542671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).