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

C23H29Cl2N7O3 — CID 58186831

IUPACmethyl 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(c2ncc(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C23H29Cl2N7O3/c1-3-14-13-31(21-19(25)28-17(12-27-21)23(34)35-2)10-11-32(14)15-6-8-30(9-7-15)22(33)16-4-5-18(24)29-20(16)26/h4-5,12,14-15H,3,6-11,13H2,1-2H3,(H2,26,29)/t14-/m0/s1
InChIKeyTWHXBMGDLZIKSJ-AWEZNQCLSA-N
MW522.44 g/mol
LogP2.75
Rot. Bonds5

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

methyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate (PubChem CID 58186831) has the molecular formula C23H29Cl2N7O3 and a molecular weight of 522.44 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-chloropyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxylate
PubChem CID58186831
Molecular FormulaC23H29Cl2N7O3
Molecular Weight522.44 g/mol
Exact Mass521.17
IUPAC Namemethyl 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(c2ncc(C(=O)OC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C23H29Cl2N7O3/c1-3-14-13-31(21-19(25)28-17(12-27-21)23(34)35-2)10-11-32(14)15-6-8-30(9-7-15)22(33)16-4-5-18(24)29-20(16)26/h4-5,12,14-15H,3,6-11,13H2,1-2H3,(H2,26,29)/t14-/m0/s1
InChIKeyTWHXBMGDLZIKSJ-AWEZNQCLSA-N
XLogP2.75
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 52.75
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-chloropyrazine-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-chloropyrazine-2-carboxylate (CID 58186831) is methyl 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 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 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(c2ncc(C(=O)OC)nc2Cl)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-chloropyrazine-2-carboxylate?
The InChIKey is TWHXBMGDLZIKSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H29Cl2N7O3/c1-3-14-13-31(21-19(25)28-17(12-27-21)23(34)35-2)10-11-32(14)15-6-8-30(9-7-15)22(33)16-4-5-18(24)29-20(16)26/h4-5,12,14-15H,3,6-11,13H2,1-2H3,(H2,26,29)/t14-/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-chloropyrazine-2-carboxylate?
methyl 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 522.44 g/mol, XLogP of 2.75, 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-chloropyrazine-2-carboxylate is sourced from PubChem (CID 58186831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).