tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane

C38H53ClN8O4Sn — CID 159041567

IUPACtert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cnccn4)ncc(Cl)c23)CC1.CCCC[Sn](CCCC)(CCCC)c1cnccn1
InChIInChI=1S/C22H23ClN6O4.C4H3N2.3C4H9.Sn/c1-22(2,3)33-21(32)29-8-6-28(7-9-29)20(31)19(30)13-10-26-18-16(13)14(23)11-27-17(18)15-12-24-4-5-25-15;1-2-6-4-3-5-1;3*1-3-4-2;/h4-5,10-12,26H,6-9H2,1-3H3;1-3H;3*1,3-4H2,2H3;
InChIKeyJWCVLNPOYAKMOS-UHFFFAOYSA-N
MW840.06 g/mol
LogP7.47
Rot. Bonds13

About tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane

tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane (PubChem CID 159041567) has the molecular formula C38H53ClN8O4Sn and a molecular weight of 840.06 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane
PubChem CID159041567
Molecular FormulaC38H53ClN8O4Sn
Molecular Weight840.06 g/mol
Exact Mass840.29
IUPAC Nametert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cnccn4)ncc(Cl)c23)CC1.CCCC[Sn](CCCC)(CCCC)c1cnccn1
InChIInChI=1S/C22H23ClN6O4.C4H3N2.3C4H9.Sn/c1-22(2,3)33-21(32)29-8-6-28(7-9-29)20(31)19(30)13-10-26-18-16(13)14(23)11-27-17(18)15-12-24-4-5-25-15;1-2-6-4-3-5-1;3*1-3-4-2;/h4-5,10-12,26H,6-9H2,1-3H3;1-3H;3*1,3-4H2,2H3;
InChIKeyJWCVLNPOYAKMOS-UHFFFAOYSA-N
XLogP7.47
TPSA147.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.06
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane with MolForge

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Related Compounds

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tert-butyl 4-[3-(2-oxo-2-pyrazin-2-ylethoxy)propyl]piperidine-1-carboxylate
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tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
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1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958756
tert-butyl 4-[2-(3-chloropyrazin-2-yl)acetyl]piperazine-1-carboxylate
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1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
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CID 162386948
tert-butyl 4-[3-[(1S)-1-pyrazin-2-ylethoxy]propyl]piperidine-1-carboxylate
CID 97176061
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane?
The IUPAC name of tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane (CID 159041567) is tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane is CC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cnccn4)ncc(Cl)c23)CC1.CCCC[Sn](CCCC)(CCCC)c1cnccn1.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane?
The InChIKey is JWCVLNPOYAKMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O4.C4H3N2.3C4H9.Sn/c1-22(2,3)33-21(32)29-8-6-28(7-9-29)20(31)19(30)13-10-26-18-16(13)14(23)11-27-17(18)15-12-24-4-5-25-15;1-2-6-4-3-5-1;3*1-3-4-2;/h4-5,10-12,26H,6-9H2,1-3H3;1-3H;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane?
tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane has a molecular weight of 840.06 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane is sourced from PubChem (CID 159041567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).