tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine

C25H40BN5O4 — CID 175911590

IUPACtert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.CN1CCN(c2ccc(N)nc2)CC1
InChIInChI=1S/C15H24BNO4.C10H16N4/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9/h8-10H,1-7H3;2-3,8H,4-7H2,1H3,(H2,11,12)
InChIKeyQIJLKBFPUBFYBN-UHFFFAOYSA-N
MW485.44 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine (PubChem CID 175911590) has the molecular formula C25H40BN5O4 and a molecular weight of 485.44 g/mol. Its IUPAC name is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine.

Molecular Properties

Compound Nametert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine
PubChem CID175911590
Molecular FormulaC25H40BN5O4
Molecular Weight485.44 g/mol
Exact Mass485.32
IUPAC Nametert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.CN1CCN(c2ccc(N)nc2)CC1
InChIInChI=1S/C15H24BNO4.C10H16N4/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9/h8-10H,1-7H3;2-3,8H,4-7H2,1H3,(H2,11,12)
InChIKeyQIJLKBFPUBFYBN-UHFFFAOYSA-N
XLogP2.99
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 4-[4-[2-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethenyl]phenyl]piperazine-1-carboxylate
CID 66917501
tert-butyl 4-(6-amino-3-pyridinyl)-3,3-dimethylpiperazine-1-carboxylate
CID 86683762
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 172623385
5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 150705145
1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115949166
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 126963332
tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 131518473
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
tert-butyl N-methyl-N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-4-yl]carbamate
CID 71647229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine?
The IUPAC name of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine (CID 175911590) is tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine.
What is the SMILES notation for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine?
The canonical SMILES for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine is CC(C)(C)OC(=O)n1ccc(B2OC(C)(C)C(C)(C)O2)c1.CN1CCN(c2ccc(N)nc2)CC1.
What is the InChIKey of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine?
The InChIKey is QIJLKBFPUBFYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BNO4.C10H16N4/c1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;1-13-4-6-14(7-5-13)9-2-3-10(11)12-8-9/h8-10H,1-7H3;2-3,8H,4-7H2,1H3,(H2,11,12).
What are the key properties of tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine?
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine has a molecular weight of 485.44 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine is sourced from PubChem (CID 175911590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).