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

C24H32ClN7O3 — CID 58767302

IUPACmethyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C24H32ClN7O3/c1-4-16-14-31(22-15(2)28-19(13-27-22)24(34)35-3)11-12-32(16)17-7-9-30(10-8-17)23(33)18-5-6-20(25)29-21(18)26/h5-6,13,16-17H,4,7-12,14H2,1-3H3,(H2,26,29)/t16-/m0/s1
InChIKeyGITFJIFEBUVRNA-INIZCTEOSA-N
MW502.02 g/mol
LogP2.41
Rot. Bonds5

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

methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate (PubChem CID 58767302) has the molecular formula C24H32ClN7O3 and a molecular weight of 502.02 g/mol. Its IUPAC name is methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate
PubChem CID58767302
Molecular FormulaC24H32ClN7O3
Molecular Weight502.02 g/mol
Exact Mass501.23
IUPAC Namemethyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C24H32ClN7O3/c1-4-16-14-31(22-15(2)28-19(13-27-22)24(34)35-3)11-12-32(16)17-7-9-30(10-8-17)23(33)18-5-6-20(25)29-21(18)26/h5-6,13,16-17H,4,7-12,14H2,1-3H3,(H2,26,29)/t16-/m0/s1
InChIKeyGITFJIFEBUVRNA-INIZCTEOSA-N
XLogP2.41
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate (CID 58767302) is methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate is CC[C@H]1CN(c2ncc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?
The InChIKey is GITFJIFEBUVRNA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H32ClN7O3/c1-4-16-14-31(22-15(2)28-19(13-27-22)24(34)35-3)11-12-32(16)17-7-9-30(10-8-17)23(33)18-5-6-20(25)29-21(18)26/h5-6,13,16-17H,4,7-12,14H2,1-3H3,(H2,26,29)/t16-/m0/s1.
What are the key properties of methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?
methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate has a molecular weight of 502.02 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate is sourced from PubChem (CID 58767302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).