N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide

C26H27N7O4 — CID 59381165

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide
SMILESCOc1ccnc(Nc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cc2)n1
InChIInChI=1S/C26H27N7O4/c1-26(2,3)20-15-21(33-37-20)31-25(35)30-19-11-9-17(10-12-19)28-23(34)16-5-7-18(8-6-16)29-24-27-14-13-22(32-24)36-4/h5-15H,1-4H3,(H,28,34)(H,27,29,32)(H2,30,31,33,35)
InChIKeyNLIKOAYEXDYDSU-UHFFFAOYSA-N
MW501.55 g/mol
LogP5.41
Rot. Bonds7

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide (PubChem CID 59381165) has the molecular formula C26H27N7O4 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide
PubChem CID59381165
Molecular FormulaC26H27N7O4
Molecular Weight501.55 g/mol
Exact Mass501.21
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide
SMILESCOc1ccnc(Nc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cc2)n1
InChIInChI=1S/C26H27N7O4/c1-26(2,3)20-15-21(33-37-20)31-25(35)30-19-11-9-17(10-12-19)28-23(34)16-5-7-18(8-6-16)29-24-27-14-13-22(32-24)36-4/h5-15H,1-4H3,(H,28,34)(H,27,29,32)(H2,30,31,33,35)
InChIKeyNLIKOAYEXDYDSU-UHFFFAOYSA-N
XLogP5.41
TPSA143.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide (CID 59381165) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide is COc1ccnc(Nc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cc2)n1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide?
The InChIKey is NLIKOAYEXDYDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4/c1-26(2,3)20-15-21(33-37-20)31-25(35)30-19-11-9-17(10-12-19)28-23(34)16-5-7-18(8-6-16)29-24-27-14-13-22(32-24)36-4/h5-15H,1-4H3,(H,28,34)(H,27,29,32)(H2,30,31,33,35).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide has a molecular weight of 501.55 g/mol, XLogP of 5.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4-methoxypyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 59381165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).