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

C27H28ClF2N5O5 — CID 68625208

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

(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide (PubChem CID 68625208) has the molecular formula C27H28ClF2N5O5 and a molecular weight of 576.00 g/mol. Its IUPAC name is (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide
• PubChem CID: 68625208
• Molecular Formula: C27H28ClF2N5O5
• Molecular Weight: 576.00 g/mol
• Exact Mass: 575.17
• IUPAC Name: (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide
• SMILES: C=CC(=O)N(CCOC)C(=O)[C@@H]1C[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)CCN1
• InChI: InChI=1S/C27H28ClF2N5O5/c1-4-23(36)35(9-10-38-2)27(37)20-11-15(7-8-31-20)40-22-12-16-19(13-21(22)39-3)32-14-33-26(16)34-18-6-5-17(29)24(28)25(18)30/h4-6,12-15,20,31H,1,7-11H2,2-3H3,(H,32,33,34)/t15-,20-/m0/s1
• InChIKey: QIKGYDYMXCKQGQ-YWZLYKJASA-N
• XLogP: 4.00
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.00
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide (CID 68625208) is (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide is C=CC(=O)N(CCOC)C(=O)[C@@H]1C[C@@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)CCN1.

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

The InChIKey is QIKGYDYMXCKQGQ-YWZLYKJASA-N. The full InChI is InChI=1S/C27H28ClF2N5O5/c1-4-23(36)35(9-10-38-2)27(37)20-11-15(7-8-31-20)40-22-12-16-19(13-21(22)39-3)32-14-33-26(16)34-18-6-5-17(29)24(28)25(18)30/h4-6,12-15,20,31H,1,7-11H2,2-3H3,(H,32,33,34)/t15-,20-/m0/s1.

What are the key properties of (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide?

(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide has a molecular weight of 576.00 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-methoxyethyl)-N-prop-2-enoylpiperidine-2-carboxamide is sourced from PubChem (CID 68625208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).