tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C30H31FN8O3 — CID 67128177

IUPACtert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4ccc(F)cc4)cc(Nc4cnccn4)n3)ccn2)CC1
InChIInChI=1S/C30H31FN8O3/c1-30(2,3)42-29(41)39-14-12-38(13-15-39)27-16-21(8-9-34-27)24-17-23(35-28(40)20-4-6-22(31)7-5-20)18-25(36-24)37-26-19-32-10-11-33-26/h4-11,16-19H,12-15H2,1-3H3,(H2,33,35,36,37,40)
InChIKeyITEHGVPZKPXOLA-UHFFFAOYSA-N
MW570.63 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67128177) has the molecular formula C30H31FN8O3 and a molecular weight of 570.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID67128177
Molecular FormulaC30H31FN8O3
Molecular Weight570.63 g/mol
Exact Mass570.25
IUPAC Nametert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4ccc(F)cc4)cc(Nc4cnccn4)n3)ccn2)CC1
InChIInChI=1S/C30H31FN8O3/c1-30(2,3)42-29(41)39-14-12-38(13-15-39)27-16-21(8-9-34-27)24-17-23(35-28(40)20-4-6-22(31)7-5-20)18-25(36-24)37-26-19-32-10-11-33-26/h4-11,16-19H,12-15H2,1-3H3,(H2,33,35,36,37,40)
InChIKeyITEHGVPZKPXOLA-UHFFFAOYSA-N
XLogP5.13
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Flumatinib
CID 46848036
Wnt-974
CID 46926973
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
Gnf6231
CID 46927297
3-Amino-N-(2'-Amino-6'-Methyl[4,4'-Bipyridin]-3-Yl)-6-(2-Fluorophenyl)pyridine-2-Carboxamide
CID 68161871
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3-oxo-piperazine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760570
4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide
CID 142580242
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Methyl Amide
CID 46901384
US10251893, Cpd 128
CID 46927133
N-(5-(4-Acetylpiperazin-1-yl)pyridin-2-yl)-2-(2',3-dimethyl-[2,4'-bipyridin]-5-yl)acetamide
CID 46927217
2'-Fluoro-3-methyl-N-[5-(2-pyrazinyl)-2-pyridinyl][2,4'-bipyridine]-5-acetamide
CID 46927364
US10251893, Cpd 166
CID 58447954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 67128177) is tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(NC(=O)c4ccc(F)cc4)cc(Nc4cnccn4)n3)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ITEHGVPZKPXOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O3/c1-30(2,3)42-29(41)39-14-12-38(13-15-39)27-16-21(8-9-34-27)24-17-23(35-28(40)20-4-6-22(31)7-5-20)18-25(36-24)37-26-19-32-10-11-33-26/h4-11,16-19H,12-15H2,1-3H3,(H2,33,35,36,37,40).
What are the key properties of tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 570.63 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[(4-fluorobenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67128177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).