4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide

C28H38N6O — CID 141483001

IUPAC4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)CC1
InChIInChI=1S/C28H38N6O/c1-28(2,3)21-10-8-20(9-11-21)26(35)31-15-14-18-4-6-19(7-5-18)17-32-22-12-13-24-23(16-22)25(29)34-27(30)33-24/h4-7,12-13,16,20-21,32H,8-11,14-15,17H2,1-3H3,(H,31,35)(H4,29,30,33,34)
InChIKeyHSJHWOGUTPCYJQ-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.92
Rot. Bonds7

About 4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide

4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 141483001) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID141483001
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC Name4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)CC1
InChIInChI=1S/C28H38N6O/c1-28(2,3)21-10-8-20(9-11-21)26(35)31-15-14-18-4-6-19(7-5-18)17-32-22-12-13-24-23(16-22)25(29)34-27(30)33-24/h4-7,12-13,16,20-21,32H,8-11,14-15,17H2,1-3H3,(H,31,35)(H4,29,30,33,34)
InChIKeyHSJHWOGUTPCYJQ-UHFFFAOYSA-N
XLogP4.92
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide (CID 141483001) is 4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide is CC(C)(C)C1CCC(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)CC1.
What is the InChIKey of 4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is HSJHWOGUTPCYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-28(2,3)21-10-8-20(9-11-21)26(35)31-15-14-18-4-6-19(7-5-18)17-32-22-12-13-24-23(16-22)25(29)34-27(30)33-24/h4-7,12-13,16,20-21,32H,8-11,14-15,17H2,1-3H3,(H,31,35)(H4,29,30,33,34).
What are the key properties of 4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide?
4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[4-[[(2,4-diaminoquinazolin-6-yl)amino]methyl]phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 141483001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).