3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide

C25H36ClN9O2 — CID 143284148

About 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide

3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide (PubChem CID 143284148) has the molecular formula C25H36ClN9O2 and a molecular weight of 530.08 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide
• PubChem CID: 143284148
• Molecular Formula: C25H36ClN9O2
• Molecular Weight: 530.08 g/mol
• Exact Mass: 529.27
• IUPAC Name: 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide
• SMILES: CCCNC(=O)c1nc(Cl)c(N2CCN(C3CCN(C(=O)c4cccnc4N)CC3)[C@@H](CC)C2)nc1N
• InChI: InChI=1S/C25H36ClN9O2/c1-3-9-30-24(36)19-22(28)32-23(20(26)31-19)34-13-14-35(16(4-2)15-34)17-7-11-33(12-8-17)25(37)18-6-5-10-29-21(18)27/h5-6,10,16-17H,3-4,7-9,11-15H2,1-2H3,(H2,27,29)(H2,28,32)(H,30,36)/t16-/m0/s1
• InChIKey: UZAUFCXEKYJRJM-INIZCTEOSA-N
• XLogP: 2.03
• TPSA: 146.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.08
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide (CID 143284148) is 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide is CCCNC(=O)c1nc(Cl)c(N2CCN(C3CCN(C(=O)c4cccnc4N)CC3)[C@@H](CC)C2)nc1N.

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

The InChIKey is UZAUFCXEKYJRJM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H36ClN9O2/c1-3-9-30-24(36)19-22(28)32-23(20(26)31-19)34-13-14-35(16(4-2)15-34)17-7-11-33(12-8-17)25(37)18-6-5-10-29-21(18)27/h5-6,10,16-17H,3-4,7-9,11-15H2,1-2H3,(H2,27,29)(H2,28,32)(H,30,36)/t16-/m0/s1.

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

3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide has a molecular weight of 530.08 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[(3S)-4-[1-(2-aminopyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-propylpyrazine-2-carboxamide is sourced from PubChem (CID 143284148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).