3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate

About 3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate

3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate (PubChem CID 67330422) has the molecular formula C29H34ClFN4O6 and a molecular weight of 589.06 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate.

Molecular Properties

Compound Name	3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate
PubChem CID	67330422
Molecular Formula	C29H34ClFN4O6
Molecular Weight	589.06 g/mol
Exact Mass	588.22
IUPAC Name	3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate
SMILES	COC(=O)[C@@](N)(C(=O)OC(C)(C)C)C1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChI	InChI=1S/C29H34ClFN4O6/c1-28(2,3)41-27(37)29(32,26(36)39-5)16-9-11-17(12-10-16)40-23-13-18-21(14-22(23)38-4)33-15-34-25(18)35-20-8-6-7-19(30)24(20)31/h6-8,13-17H,9-12,32H2,1-5H3,(H,33,34,35)/t16?,17?,29-/m1/s1
InChIKey	MUVDJRPIXQHPPQ-SLYNEDBSSA-N
XLogP	5.32
TPSA	134.89 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.06
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate?

The IUPAC name of 3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate (CID 67330422) is 3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate.

What is the SMILES notation for 3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate?

The canonical SMILES for 3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate is COC(=O)[C@@](N)(C(=O)OC(C)(C)C)C1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1.

What is the InChIKey of 3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate?

The InChIKey is MUVDJRPIXQHPPQ-SLYNEDBSSA-N. The full InChI is InChI=1S/C29H34ClFN4O6/c1-28(2,3)41-27(37)29(32,26(36)39-5)16-9-11-17(12-10-16)40-23-13-18-21(14-22(23)38-4)33-15-34-25(18)35-20-8-6-7-19(30)24(20)31/h6-8,13-17H,9-12,32H2,1-5H3,(H,33,34,35)/t16?,17?,29-/m1/s1.

What are the key properties of 3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate?

3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate has a molecular weight of 589.06 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 1-O-methyl (2R)-2-amino-2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]propanedioate is sourced from PubChem (CID 67330422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).