(2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid

C26H31ClFN5O4 — CID 123547271

About (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid

(2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid (PubChem CID 123547271) has the molecular formula C26H31ClFN5O4 and a molecular weight of 532.02 g/mol. Its IUPAC name is (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid
• PubChem CID: 123547271
• Molecular Formula: C26H31ClFN5O4
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.20
• IUPAC Name: (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid
• SMILES: CNCCN[C@H](C(=O)O)C1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C26H31ClFN5O4/c1-29-10-11-30-24(26(34)35)15-6-8-16(9-7-15)37-22-12-17-20(13-21(22)36-2)31-14-32-25(17)33-19-5-3-4-18(27)23(19)28/h3-5,12-16,24,29-30H,6-11H2,1-2H3,(H,34,35)(H,31,32,33)/t15?,16?,24-/m0/s1
• InChIKey: NBTXLTCIMFRUNF-WLNDFMDLSA-N
• XLogP: 4.37
• TPSA: 117.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid?

The IUPAC name of (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid (CID 123547271) is (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid.

What is the SMILES notation for (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid?

The canonical SMILES for (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid is CNCCN[C@H](C(=O)O)C1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1.

What is the InChIKey of (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid?

The InChIKey is NBTXLTCIMFRUNF-WLNDFMDLSA-N. The full InChI is InChI=1S/C26H31ClFN5O4/c1-29-10-11-30-24(26(34)35)15-6-8-16(9-7-15)37-22-12-17-20(13-21(22)36-2)31-14-32-25(17)33-19-5-3-4-18(27)23(19)28/h3-5,12-16,24,29-30H,6-11H2,1-2H3,(H,34,35)(H,31,32,33)/t15?,16?,24-/m0/s1.

What are the key properties of (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid?

(2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid has a molecular weight of 532.02 g/mol, XLogP of 4.37, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-[2-(methylamino)ethylamino]acetic acid is sourced from PubChem (CID 123547271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).