tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate

C32H38N6O5 — CID 69013164

IUPACtert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2OCc3cc(-c4ccc(C(=O)N5CCN(c6ncccn6)CC5)cn4)ccc3O2)CC1
InChIInChI=1S/C32H38N6O5/c1-32(2,3)43-31(40)38-13-9-22(10-14-38)29-41-21-25-19-23(6-8-27(25)42-29)26-7-5-24(20-35-26)28(39)36-15-17-37(18-16-36)30-33-11-4-12-34-30/h4-8,11-12,19-20,22,29H,9-10,13-18,21H2,1-3H3
InChIKeyHZJOPIAQDQZELN-UHFFFAOYSA-N
MW586.69 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate (PubChem CID 69013164) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
PubChem CID69013164
Molecular FormulaC32H38N6O5
Molecular Weight586.69 g/mol
Exact Mass586.29
IUPAC Nametert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2OCc3cc(-c4ccc(C(=O)N5CCN(c6ncccn6)CC5)cn4)ccc3O2)CC1
InChIInChI=1S/C32H38N6O5/c1-32(2,3)43-31(40)38-13-9-22(10-14-38)29-41-21-25-19-23(6-8-27(25)42-29)26-7-5-24(20-35-26)28(39)36-15-17-37(18-16-36)30-33-11-4-12-34-30/h4-8,11-12,19-20,22,29H,9-10,13-18,21H2,1-3H3
InChIKeyHZJOPIAQDQZELN-UHFFFAOYSA-N
XLogP4.38
TPSA110.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4H-1,3-benzodioxin-6-yl]pyridine-2-carboxylic acid
CID 70946032
tert-butyl 4-[6-[5-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]thiophen-2-yl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate
CID 70946045
tert-butyl 4-[5-[5-(methylsulfonylmethyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 67990234
tert-butyl 4-(5-pyridazin-4-yl-2,3-dihydro-1-benzofuran-2-yl)piperidine-1-carboxylate
CID 67990213
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-[5-[4-(aminomethyl)phenyl]-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 67990233
[6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4155185
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl 4-[5-(3-methyl-5-methylsulfonyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]piperidine-1-carboxylate
CID 71115064
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
[6-(cyclopentylamino)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109152191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate (CID 69013164) is tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2OCc3cc(-c4ccc(C(=O)N5CCN(c6ncccn6)CC5)cn4)ccc3O2)CC1.
What is the InChIKey of tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
The InChIKey is HZJOPIAQDQZELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-32(2,3)43-31(40)38-13-9-22(10-14-38)29-41-21-25-19-23(6-8-27(25)42-29)26-7-5-24(20-35-26)28(39)36-15-17-37(18-16-36)30-33-11-4-12-34-30/h4-8,11-12,19-20,22,29H,9-10,13-18,21H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69013164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).