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

C22H31ClN10O2 — CID 58767306

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

3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 58767306) has the molecular formula C22H31ClN10O2 and a molecular weight of 503.01 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 58767306
• Molecular Formula: C22H31ClN10O2
• Molecular Weight: 503.01 g/mol
• Exact Mass: 502.23
• IUPAC Name: 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2ncc(C)nc2N)CC1
• InChI: InChI=1S/C22H31ClN10O2/c1-3-13-11-32(21-17(23)29-15(20(26)34)18(24)30-21)8-9-33(13)14-4-6-31(7-5-14)22(35)16-19(25)28-12(2)10-27-16/h10,13-14H,3-9,11H2,1-2H3,(H2,24,30)(H2,25,28)(H2,26,34)/t13-/m0/s1
• InChIKey: QRTFRKFGJLQDBS-ZDUSSCGKSA-N
• XLogP: 0.70
• TPSA: 173.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.01
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?

The IUPAC name of 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide (CID 58767306) is 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?

The canonical SMILES for 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2ncc(C)nc2N)CC1.

What is the InChIKey of 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?

The InChIKey is QRTFRKFGJLQDBS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H31ClN10O2/c1-3-13-11-32(21-17(23)29-15(20(26)34)18(24)30-21)8-9-33(13)14-4-6-31(7-5-14)22(35)16-19(25)28-12(2)10-27-16/h10,13-14H,3-9,11H2,1-2H3,(H2,24,30)(H2,25,28)(H2,26,34)/t13-/m0/s1.

What are the key properties of 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?

3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 503.01 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[(3S)-4-[1-(3-amino-5-methylpyrazine-2-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 58767306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).