tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate

C26H37ClN8O3 — CID 130284015

IUPACtert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate
SMILESCNc1nc(N)c(Cl)nc1C(=O)N/C(N)=N/CC1(CCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H37ClN8O3/c1-25(2,3)38-24(37)35-14-12-26(13-15-35,11-10-17-8-6-5-7-9-17)16-31-23(29)34-22(36)18-21(30-4)33-20(28)19(27)32-18/h5-9H,10-16H2,1-4H3,(H3,28,30,33)(H3,29,31,34,36)
InChIKeyROFLCNPWGKJQFA-UHFFFAOYSA-N
MW545.09 g/mol
LogP3.45
Rot. Bonds7

About tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate

tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate (PubChem CID 130284015) has the molecular formula C26H37ClN8O3 and a molecular weight of 545.09 g/mol. Its IUPAC name is tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate
PubChem CID130284015
Molecular FormulaC26H37ClN8O3
Molecular Weight545.09 g/mol
Exact Mass544.27
IUPAC Nametert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate
SMILESCNc1nc(N)c(Cl)nc1C(=O)N/C(N)=N/CC1(CCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H37ClN8O3/c1-25(2,3)38-24(37)35-14-12-26(13-15-35,11-10-17-8-6-5-7-9-17)16-31-23(29)34-22(36)18-21(30-4)33-20(28)19(27)32-18/h5-9H,10-16H2,1-4H3,(H3,28,30,33)(H3,29,31,34,36)
InChIKeyROFLCNPWGKJQFA-UHFFFAOYSA-N
XLogP3.45
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.09
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate (CID 130284015) is tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate is CNc1nc(N)c(Cl)nc1C(=O)N/C(N)=N/CC1(CCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
The InChIKey is ROFLCNPWGKJQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN8O3/c1-25(2,3)38-24(37)35-14-12-26(13-15-35,11-10-17-8-6-5-7-9-17)16-31-23(29)34-22(36)18-21(30-4)33-20(28)19(27)32-18/h5-9H,10-16H2,1-4H3,(H3,28,30,33)(H3,29,31,34,36).
What are the key properties of tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate?
tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate has a molecular weight of 545.09 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[amino-[[5-amino-6-chloro-3-(methylamino)pyrazine-2-carbonyl]amino]methylidene]amino]methyl]-4-(2-phenylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 130284015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).