N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide

C28H28N6O5 — CID 143052994

IUPACN-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide
SMILESCOc1cc(OC)nc(Nc2cccc(C(=O)Nc3ccc(C(=O)NC4=NO[C@@H](C(C)(C)C)C#C4)cc3)c2)n1
InChIInChI=1S/C28H28N6O5/c1-28(2,3)21-13-14-22(34-39-21)31-25(35)17-9-11-19(12-10-17)29-26(36)18-7-6-8-20(15-18)30-27-32-23(37-4)16-24(33-27)38-5/h6-12,15-16,21H,1-5H3,(H,29,36)(H,30,32,33)(H,31,34,35)/t21-/m1/s1
InChIKeyXTSJJOVEKXYVSG-OAQYLSRUSA-N
MW528.57 g/mol
LogP3.98
Rot. Bonds7

About N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide

N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide (PubChem CID 143052994) has the molecular formula C28H28N6O5 and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide
PubChem CID143052994
Molecular FormulaC28H28N6O5
Molecular Weight528.57 g/mol
Exact Mass528.21
IUPAC NameN-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide
SMILESCOc1cc(OC)nc(Nc2cccc(C(=O)Nc3ccc(C(=O)NC4=NO[C@@H](C(C)(C)C)C#C4)cc3)c2)n1
InChIInChI=1S/C28H28N6O5/c1-28(2,3)21-13-14-22(34-39-21)31-25(35)17-9-11-19(12-10-17)29-26(36)18-7-6-8-20(15-18)30-27-32-23(37-4)16-24(33-27)38-5/h6-12,15-16,21H,1-5H3,(H,29,36)(H,30,32,33)(H,31,34,35)/t21-/m1/s1
InChIKeyXTSJJOVEKXYVSG-OAQYLSRUSA-N
XLogP3.98
TPSA136.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide with MolForge

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Related Compounds

4-[(4,6-dimethoxypyrimidin-2-yl)amino]-N-(4-methylphenyl)benzamide
CID 143053420
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620
N-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]-4-phenylbenzamide
CID 5018775
3-[(4-ethoxybenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 1228510
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 11237916
4-[[3-[(3-methoxybenzoyl)amino]benzoyl]amino]benzoate
CID 4077385
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
CID 108765874
3-bromo-N-[3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 118722824
4-methoxy-N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 5178891

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide (CID 143052994) is N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide is COc1cc(OC)nc(Nc2cccc(C(=O)Nc3ccc(C(=O)NC4=NO[C@@H](C(C)(C)C)C#C4)cc3)c2)n1.
What is the InChIKey of N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide?
The InChIKey is XTSJJOVEKXYVSG-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28N6O5/c1-28(2,3)21-13-14-22(34-39-21)31-25(35)17-9-11-19(12-10-17)29-26(36)18-7-6-8-20(15-18)30-27-32-23(37-4)16-24(33-27)38-5/h6-12,15-16,21H,1-5H3,(H,29,36)(H,30,32,33)(H,31,34,35)/t21-/m1/s1.
What are the key properties of N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide?
N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide has a molecular weight of 528.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(6S)-6-tert-butyl-1-oxa-2-azacyclohex-2-en-4-yn-3-yl]carbamoyl]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 143052994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).