N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide

C27H29N7O5 — CID 11341574

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide
SMILESCOc1cc(OC)nc(Nc2cccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2)n1
InChIInChI=1S/C27H29N7O5/c1-27(2,3)20-14-21(34-39-20)31-26(36)30-18-11-9-17(10-12-18)28-24(35)16-7-6-8-19(13-16)29-25-32-22(37-4)15-23(33-25)38-5/h6-15H,1-5H3,(H,28,35)(H,29,32,33)(H2,30,31,34,36)
InChIKeyTXLMGOGURUYCJW-UHFFFAOYSA-N
MW531.57 g/mol
LogP5.42
Rot. Bonds8

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide (PubChem CID 11341574) has the molecular formula C27H29N7O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide
PubChem CID11341574
Molecular FormulaC27H29N7O5
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide
SMILESCOc1cc(OC)nc(Nc2cccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2)n1
InChIInChI=1S/C27H29N7O5/c1-27(2,3)20-14-21(34-39-20)31-26(36)30-18-11-9-17(10-12-18)28-24(35)16-7-6-8-19(13-16)29-25-32-22(37-4)15-23(33-25)38-5/h6-15H,1-5H3,(H,28,35)(H,29,32,33)(H2,30,31,34,36)
InChIKeyTXLMGOGURUYCJW-UHFFFAOYSA-N
XLogP5.42
TPSA152.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide (CID 11341574) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide is COc1cc(OC)nc(Nc2cccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2)n1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide?
The InChIKey is TXLMGOGURUYCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O5/c1-27(2,3)20-14-21(34-39-20)31-26(36)30-18-11-9-17(10-12-18)28-24(35)16-7-6-8-19(13-16)29-25-32-22(37-4)15-23(33-25)38-5/h6-15H,1-5H3,(H,28,35)(H,29,32,33)(H2,30,31,34,36).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide has a molecular weight of 531.57 g/mol, XLogP of 5.42, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 11341574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).