(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide

C25H24ClF2N5O4 — CID 59404845

IUPAC(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@@H]1C(=O)NC
InChIInChI=1S/C25H24ClF2N5O4/c1-4-21(34)33-8-7-13(9-18(33)25(35)29-2)37-20-10-14-17(11-19(20)36-3)30-12-31-24(14)32-16-6-5-15(27)22(26)23(16)28/h4-6,10-13,18H,1,7-9H2,2-3H3,(H,29,35)(H,30,31,32)/t13-,18-/m1/s1
InChIKeyOSINZAZOGLJMCA-FZKQIMNGSA-N
MW531.95 g/mol
LogP3.98
Rot. Bonds7

About (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide

(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide (PubChem CID 59404845) has the molecular formula C25H24ClF2N5O4 and a molecular weight of 531.95 g/mol. Its IUPAC name is (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide
PubChem CID59404845
Molecular FormulaC25H24ClF2N5O4
Molecular Weight531.95 g/mol
Exact Mass531.15
IUPAC Name(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@@H]1C(=O)NC
InChIInChI=1S/C25H24ClF2N5O4/c1-4-21(34)33-8-7-13(9-18(33)25(35)29-2)37-20-10-14-17(11-19(20)36-3)30-12-31-24(14)32-16-6-5-15(27)22(26)23(16)28/h4-6,10-13,18H,1,7-9H2,2-3H3,(H,29,35)(H,30,31,32)/t13-,18-/m1/s1
InChIKeyOSINZAZOGLJMCA-FZKQIMNGSA-N
XLogP3.98
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide (CID 59404845) is (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide is C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@@H]1C(=O)NC.
What is the InChIKey of (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide?
The InChIKey is OSINZAZOGLJMCA-FZKQIMNGSA-N. The full InChI is InChI=1S/C25H24ClF2N5O4/c1-4-21(34)33-8-7-13(9-18(33)25(35)29-2)37-20-10-14-17(11-19(20)36-3)30-12-31-24(14)32-16-6-5-15(27)22(26)23(16)28/h4-6,10-13,18H,1,7-9H2,2-3H3,(H,29,35)(H,30,31,32)/t13-,18-/m1/s1.
What are the key properties of (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide?
(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide has a molecular weight of 531.95 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methyl-1-prop-2-enoylpiperidine-2-carboxamide is sourced from PubChem (CID 59404845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).