(2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide

C24H22Cl2FN5O4 — CID 25126420

IUPAC(2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C[C@@H]1C(N)=O
InChIInChI=1S/C24H22Cl2FN5O4/c1-3-20(33)32-7-6-12(8-17(32)23(28)34)36-19-9-13-16(10-18(19)35-2)29-11-30-24(13)31-15-5-4-14(25)21(26)22(15)27/h3-5,9-12,17H,1,6-8H2,2H3,(H2,28,34)(H,29,30,31)/t12-,17-/m1/s1
InChIKeyGOMHBKLBKNYHFF-SJKOYZFVSA-N
MW534.38 g/mol
LogP4.24
Rot. Bonds7

About (2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide

(2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide (PubChem CID 25126420) has the molecular formula C24H22Cl2FN5O4 and a molecular weight of 534.38 g/mol. Its IUPAC name is (2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide
PubChem CID25126420
Molecular FormulaC24H22Cl2FN5O4
Molecular Weight534.38 g/mol
Exact Mass533.10
IUPAC Name(2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C[C@@H]1C(N)=O
InChIInChI=1S/C24H22Cl2FN5O4/c1-3-20(33)32-7-6-12(8-17(32)23(28)34)36-19-9-13-16(10-18(19)35-2)29-11-30-24(13)31-15-5-4-14(25)21(26)22(15)27/h3-5,9-12,17H,1,6-8H2,2H3,(H2,28,34)(H,29,30,31)/t12-,17-/m1/s1
InChIKeyGOMHBKLBKNYHFF-SJKOYZFVSA-N
XLogP4.24
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.38
LogP ≤ 54.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide?
The IUPAC name of (2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide (CID 25126420) is (2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide?
The canonical SMILES for (2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide is C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C[C@@H]1C(N)=O.
What is the InChIKey of (2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide?
The InChIKey is GOMHBKLBKNYHFF-SJKOYZFVSA-N. The full InChI is InChI=1S/C24H22Cl2FN5O4/c1-3-20(33)32-7-6-12(8-17(32)23(28)34)36-19-9-13-16(10-18(19)35-2)29-11-30-24(13)31-15-5-4-14(25)21(26)22(15)27/h3-5,9-12,17H,1,6-8H2,2H3,(H2,28,34)(H,29,30,31)/t12-,17-/m1/s1.
What are the key properties of (2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide?
(2R,4R)-4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide has a molecular weight of 534.38 g/mol, XLogP of 4.24, 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-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide is sourced from PubChem (CID 25126420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).