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

C23H31ClN8O2 — CID 57399515

IUPAC5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C23H31ClN8O2/c1-3-15-13-31(22-14(2)28-18(12-27-22)21(26)33)10-11-32(15)16-6-8-30(9-7-16)23(34)17-4-5-19(24)29-20(17)25/h4-5,12,15-16H,3,6-11,13H2,1-2H3,(H2,25,29)(H2,26,33)/t15-/m0/s1
InChIKeyWUPWWBOWFCZANR-HNNXBMFYSA-N
MW487.01 g/mol
LogP1.72
Rot. Bonds5

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

5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide (PubChem CID 57399515) has the molecular formula C23H31ClN8O2 and a molecular weight of 487.01 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide
PubChem CID57399515
Molecular FormulaC23H31ClN8O2
Molecular Weight487.01 g/mol
Exact Mass486.23
IUPAC Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C23H31ClN8O2/c1-3-15-13-31(22-14(2)28-18(12-27-22)21(26)33)10-11-32(15)16-6-8-30(9-7-16)23(34)17-4-5-19(24)29-20(17)25/h4-5,12,15-16H,3,6-11,13H2,1-2H3,(H2,25,29)(H2,26,33)/t15-/m0/s1
InChIKeyWUPWWBOWFCZANR-HNNXBMFYSA-N
XLogP1.72
TPSA134.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide (CID 57399515) is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(N)=O)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
The InChIKey is WUPWWBOWFCZANR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H31ClN8O2/c1-3-15-13-31(22-14(2)28-18(12-27-22)21(26)33)10-11-32(15)16-6-8-30(9-7-16)23(34)17-4-5-19(24)29-20(17)25/h4-5,12,15-16H,3,6-11,13H2,1-2H3,(H2,25,29)(H2,26,33)/t15-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide?
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide has a molecular weight of 487.01 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyrazine-2-carboxamide is sourced from PubChem (CID 57399515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).