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

C24H22ClF2N5O4 — CID 59404851

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

(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide (PubChem CID 59404851) has the molecular formula C24H22ClF2N5O4 and a molecular weight of 517.92 g/mol. Its IUPAC name is (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide
• PubChem CID: 59404851
• Molecular Formula: C24H22ClF2N5O4
• Molecular Weight: 517.92 g/mol
• Exact Mass: 517.13
• IUPAC Name: (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@@H]1C(N)=O
• InChI: InChI=1S/C24H22ClF2N5O4/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(26)21(25)22(15)27/h3-5,9-12,17H,1,6-8H2,2H3,(H2,28,34)(H,29,30,31)/t12-,17-/m1/s1
• InChIKey: NLOPPFMLPNMFJS-SJKOYZFVSA-N
• XLogP: 3.72
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.92
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide?

The IUPAC name of (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide (CID 59404851) is (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-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-1-prop-2-enoylpiperidine-2-carboxamide?

The canonical SMILES for (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide is C=CC(=O)N1CC[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@@H]1C(N)=O.

What is the InChIKey of (2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide?

The InChIKey is NLOPPFMLPNMFJS-SJKOYZFVSA-N. The full InChI is InChI=1S/C24H22ClF2N5O4/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(26)21(25)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-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide?

(2R,4R)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-prop-2-enoylpiperidine-2-carboxamide has a molecular weight of 517.92 g/mol, XLogP of 3.72, 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-1-prop-2-enoylpiperidine-2-carboxamide is sourced from PubChem (CID 59404851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).