tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

C28H30N4O2S — CID 141181442

IUPACtert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
SMILESCC(C)c1ccc2c(Nc3ccccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1
InChIInChI=1S/C28H30N4O2S/c1-18(2)19-10-15-22-24(16-19)29-17-30-26(22)32-23-8-6-7-9-25(23)35-21-13-11-20(12-14-21)31-27(33)34-28(3,4)5/h6-18H,1-5H3,(H,31,33)(H,29,30,32)
InChIKeyHFMRKUMRFBBOIA-UHFFFAOYSA-N
MW486.64 g/mol
LogP7.99
Rot. Bonds6

About tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (PubChem CID 141181442) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
PubChem CID141181442
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Nametert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
SMILESCC(C)c1ccc2c(Nc3ccccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1
InChIInChI=1S/C28H30N4O2S/c1-18(2)19-10-15-22-24(16-19)29-17-30-26(22)32-23-8-6-7-9-25(23)35-21-13-11-20(12-14-21)31-27(33)34-28(3,4)5/h6-18H,1-5H3,(H,31,33)(H,29,30,32)
InChIKeyHFMRKUMRFBBOIA-UHFFFAOYSA-N
XLogP7.99
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (CID 141181442) is tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is CC(C)c1ccc2c(Nc3ccccc3Sc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1.
What is the InChIKey of tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?
The InChIKey is HFMRKUMRFBBOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-18(2)19-10-15-22-24(16-19)29-17-30-26(22)32-23-8-6-7-9-25(23)35-21-13-11-20(12-14-21)31-27(33)34-28(3,4)5/h6-18H,1-5H3,(H,31,33)(H,29,30,32).
What are the key properties of tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?
tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate has a molecular weight of 486.64 g/mol, XLogP of 7.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[(7-propan-2-ylquinazolin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 141181442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).