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

C25H24ClF2N5O4 — CID 24883334

IUPAC(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-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)c3F)ncnc2cc1OCCOC
InChIInChI=1S/C25H24ClF2N5O4/c1-3-21(34)33-8-4-5-19(33)25(35)32-18-11-14-17(12-20(18)37-10-9-36-2)29-13-30-24(14)31-16-7-6-15(27)22(26)23(16)28/h3,6-7,11-13,19H,1,4-5,8-10H2,2H3,(H,32,35)(H,29,30,31)/t19-/m0/s1
InChIKeyJTLHPKSZESHKCP-IBGZPJMESA-N
MW531.95 g/mol
LogP4.45
Rot. Bonds9

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

(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 24883334) has the molecular formula C25H24ClF2N5O4 and a molecular weight of 531.95 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID24883334
Molecular FormulaC25H24ClF2N5O4
Molecular Weight531.95 g/mol
Exact Mass531.15
IUPAC Name(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-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)c3F)ncnc2cc1OCCOC
InChIInChI=1S/C25H24ClF2N5O4/c1-3-21(34)33-8-4-5-19(33)25(35)32-18-11-14-17(12-20(18)37-10-9-36-2)29-13-30-24(14)31-16-7-6-15(27)22(26)23(16)28/h3,6-7,11-13,19H,1,4-5,8-10H2,2H3,(H,32,35)(H,29,30,31)/t19-/m0/s1
InChIKeyJTLHPKSZESHKCP-IBGZPJMESA-N
XLogP4.45
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.95
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 24883334) is (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-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)c3F)ncnc2cc1OCCOC.
What is the InChIKey of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is JTLHPKSZESHKCP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24ClF2N5O4/c1-3-21(34)33-8-4-5-19(33)25(35)32-18-11-14-17(12-20(18)37-10-9-36-2)29-13-30-24(14)31-16-7-6-15(27)22(26)23(16)28/h3,6-7,11-13,19H,1,4-5,8-10H2,2H3,(H,32,35)(H,29,30,31)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 531.95 g/mol, XLogP of 4.45, 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-2,4-difluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 24883334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).