tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate

C32H46N6O5 — CID 71157253

IUPACtert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OCC[C@H](NC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H46N6O5/c1-19-20(12-13-23-27(19)29(33)38-31(34)37-23)18-35-22-16-25(40-5)28(26(17-22)41-6)42-15-14-24(30(39)43-32(2,3)4)36-21-10-8-7-9-11-21/h12-13,16-17,21,24,35-36H,7-11,14-15,18H2,1-6H3,(H4,33,34,37,38)/t24-/m0/s1
InChIKeyGCOYTRAERDGWPG-DEOSSOPVSA-N
MW594.76 g/mol
LogP5.13
Rot. Bonds12

About tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate

tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate (PubChem CID 71157253) has the molecular formula C32H46N6O5 and a molecular weight of 594.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate
PubChem CID71157253
Molecular FormulaC32H46N6O5
Molecular Weight594.76 g/mol
Exact Mass594.35
IUPAC Nametert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OCC[C@H](NC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H46N6O5/c1-19-20(12-13-23-27(19)29(33)38-31(34)37-23)18-35-22-16-25(40-5)28(26(17-22)41-6)42-15-14-24(30(39)43-32(2,3)4)36-21-10-8-7-9-11-21/h12-13,16-17,21,24,35-36H,7-11,14-15,18H2,1-6H3,(H4,33,34,37,38)/t24-/m0/s1
InChIKeyGCOYTRAERDGWPG-DEOSSOPVSA-N
XLogP5.13
TPSA155.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate?
The IUPAC name of tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate (CID 71157253) is tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate.
What is the SMILES notation for tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate?
The canonical SMILES for tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate is COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OCC[C@H](NC1CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate?
The InChIKey is GCOYTRAERDGWPG-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H46N6O5/c1-19-20(12-13-23-27(19)29(33)38-31(34)37-23)18-35-22-16-25(40-5)28(26(17-22)41-6)42-15-14-24(30(39)43-32(2,3)4)36-21-10-8-7-9-11-21/h12-13,16-17,21,24,35-36H,7-11,14-15,18H2,1-6H3,(H4,33,34,37,38)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate?
tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate has a molecular weight of 594.76 g/mol, XLogP of 5.13, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyclohexylamino)-4-[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]-2,6-dimethoxyphenoxy]butanoate is sourced from PubChem (CID 71157253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).