tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate

C29H37N5O4 — CID 172805227

IUPACtert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1NC(=O)c1ccc(N2CCN(C(C)(C)C)CC2)cn1
InChIInChI=1S/C29H37N5O4/c1-28(2,3)34-14-12-33(13-15-34)22-8-10-24(30-18-22)26(35)31-25-17-20(21-11-16-37-19-21)7-9-23(25)32-27(36)38-29(4,5)6/h7-11,16-19H,12-15H2,1-6H3,(H,31,35)(H,32,36)
InChIKeyRKMCPDMRFHCGGP-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate

tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate (PubChem CID 172805227) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate
PubChem CID172805227
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Nametert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1NC(=O)c1ccc(N2CCN(C(C)(C)C)CC2)cn1
InChIInChI=1S/C29H37N5O4/c1-28(2,3)34-14-12-33(13-15-34)22-8-10-24(30-18-22)26(35)31-25-17-20(21-11-16-37-19-21)7-9-23(25)32-27(36)38-29(4,5)6/h7-11,16-19H,12-15H2,1-6H3,(H,31,35)(H,32,36)
InChIKeyRKMCPDMRFHCGGP-UHFFFAOYSA-N
XLogP5.86
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-(furan-3-yl)-2-[[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]amino]phenyl]carbamate
CID 134518981
tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate
CID 66692224
tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-2-ylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate
CID 161289467
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
N-(2-amino-5-phenylphenyl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 134535517
lithium;N-[2-amino-5-(furan-3-yl)phenyl]-4-methyl-5-piperazin-1-yl-1,3-thiazole-2-carboxamide;tert-butyl N-[2-amino-4-(furan-3-yl)phenyl]carbamate;tert-butyl 4-[2-[[5-(furan-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-4-methyl-1,3-thiazol-5-yl]piperazine-1-carboxylate;4-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-2-carboxylate
CID 158470964
5-(azepan-1-yl)-N-(2,4-dimethylphenyl)pyridine-2-carboxamide
CID 109196864
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]-1,3-thiazol-4-yl]piperazine-1-carboxylate
CID 134558793
tert-butyl N-[2-[(4-piperazin-1-yl-1,3-thiazole-2-carbonyl)amino]-4-pyridin-4-ylphenyl]carbamate
CID 174967260
tert-butyl N-[4-[4-amino-7-(4-tert-butylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methoxyphenyl]carbamate
CID 177177962
tert-butyl 4-methyl-4-[[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 121405217
4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid
CID 174687269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate (CID 172805227) is tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccoc2)cc1NC(=O)c1ccc(N2CCN(C(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate?
The InChIKey is RKMCPDMRFHCGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-28(2,3)34-14-12-33(13-15-34)22-8-10-24(30-18-22)26(35)31-25-17-20(21-11-16-37-19-21)7-9-23(25)32-27(36)38-29(4,5)6/h7-11,16-19H,12-15H2,1-6H3,(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate?
tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate has a molecular weight of 519.65 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate is sourced from PubChem (CID 172805227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).