methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate

C23H30Cl2N8O3 — CID 58767400

IUPACmethyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C23H30Cl2N8O3/c1-3-13-12-32(21-18(25)29-17(20(27)30-21)23(35)36-2)10-11-33(13)14-6-8-31(9-7-14)22(34)15-4-5-16(24)28-19(15)26/h4-5,13-14H,3,6-12H2,1-2H3,(H2,26,28)(H2,27,30)/t13-/m0/s1
InChIKeyWHDKJHNHYAHREU-ZDUSSCGKSA-N
MW537.45 g/mol
LogP2.33
Rot. Bonds5

About methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate

methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate (PubChem CID 58767400) has the molecular formula C23H30Cl2N8O3 and a molecular weight of 537.45 g/mol. Its IUPAC name is methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate
PubChem CID58767400
Molecular FormulaC23H30Cl2N8O3
Molecular Weight537.45 g/mol
Exact Mass536.18
IUPAC Namemethyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C23H30Cl2N8O3/c1-3-13-12-32(21-18(25)29-17(20(27)30-21)23(35)36-2)10-11-33(13)14-6-8-31(9-7-14)22(34)15-4-5-16(24)28-19(15)26/h4-5,13-14H,3,6-12H2,1-2H3,(H2,26,28)(H2,27,30)/t13-/m0/s1
InChIKeyWHDKJHNHYAHREU-ZDUSSCGKSA-N
XLogP2.33
TPSA143.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate (CID 58767400) is methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate is CC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?
The InChIKey is WHDKJHNHYAHREU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H30Cl2N8O3/c1-3-13-12-32(21-18(25)29-17(20(27)30-21)23(35)36-2)10-11-33(13)14-6-8-31(9-7-14)22(34)15-4-5-16(24)28-19(15)26/h4-5,13-14H,3,6-12H2,1-2H3,(H2,26,28)(H2,27,30)/t13-/m0/s1.
What are the key properties of methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate?
methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate has a molecular weight of 537.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate is sourced from PubChem (CID 58767400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).