tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C25H36BrN5O2 — CID 143907923

IUPACtert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCC(CC)Nc1cc(-c2cc(Br)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccn1
InChIInChI=1S/C25H36BrN5O2/c1-6-8-20(7-2)28-22-15-18(9-10-27-22)21-16-19(26)17-23(29-21)30-11-13-31(14-12-30)24(32)33-25(3,4)5/h9-10,15-17,20H,6-8,11-14H2,1-5H3,(H,27,28)
InChIKeyDNPCKBDSSPYZHQ-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 143907923) has the molecular formula C25H36BrN5O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID143907923
Molecular FormulaC25H36BrN5O2
Molecular Weight518.50 g/mol
Exact Mass517.21
IUPAC Nametert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCCC(CC)Nc1cc(-c2cc(Br)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccn1
InChIInChI=1S/C25H36BrN5O2/c1-6-8-20(7-2)28-22-15-18(9-10-27-22)21-16-19(26)17-23(29-21)30-11-13-31(14-12-30)24(32)33-25(3,4)5/h9-10,15-17,20H,6-8,11-14H2,1-5H3,(H,27,28)
InChIKeyDNPCKBDSSPYZHQ-UHFFFAOYSA-N
XLogP5.95
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(3-bromopyridin-2-yl)-N-[4-(propan-2-yl)phenyl]piperazine-1-carboxamide
CID 21037604
4-(5-bromo-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 139532038
1-[(3R)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
CID 66936948
1-[(3S)-3-[[[6-[2-[(4-aminocyclohexyl)amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]piperidin-1-yl]ethanone
CID 68405625
tert-butyl N-[4-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]carbamate
CID 145975537
N-[1-[5-bromo-6-(5-methyl-2-pyridinyl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 69045594
tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-3-yl]carbamate
CID 119098905
tert-butyl N-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 119098906
Tert-butyl 4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 119098907
Methyl-[6-[6-(4-methylpiperazino)-3-pyridyl]-2-pyridyl]amine
CID 49778840
Tert-butyl 4-(5,6-diphenylpyrazin-2-yl)piperazine-1-carboxylate
CID 162718207
tert-butyl N-[[1-(5,6-diphenylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate
CID 162718211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 143907923) is tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CCCC(CC)Nc1cc(-c2cc(Br)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccn1.
What is the InChIKey of tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is DNPCKBDSSPYZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36BrN5O2/c1-6-8-20(7-2)28-22-15-18(9-10-27-22)21-16-19(26)17-23(29-21)30-11-13-31(14-12-30)24(32)33-25(3,4)5/h9-10,15-17,20H,6-8,11-14H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 518.50 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-6-[2-(hexan-3-ylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 143907923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).