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

C25H32Cl2N10O2 — CID 58767370

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

3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-cyanoethyl)pyrazine-2-carboxamide (PubChem CID 58767370) has the molecular formula C25H32Cl2N10O2 and a molecular weight of 575.51 g/mol. Its IUPAC name is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-cyanoethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-cyanoethyl)pyrazine-2-carboxamide
• PubChem CID: 58767370
• Molecular Formula: C25H32Cl2N10O2
• Molecular Weight: 575.51 g/mol
• Exact Mass: 574.21
• IUPAC Name: 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-cyanoethyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCCC#N)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
• InChI: InChI=1S/C25H32Cl2N10O2/c1-2-15-14-36(23-20(27)33-19(22(30)34-23)24(38)31-9-3-8-28)12-13-37(15)16-6-10-35(11-7-16)25(39)17-4-5-18(26)32-21(17)29/h4-5,15-16H,2-3,6-7,9-14H2,1H3,(H2,29,32)(H2,30,34)(H,31,38)/t15-/m0/s1
• InChIKey: VRGHTQDVFWQFPH-HNNXBMFYSA-N
• XLogP: 2.19
• TPSA: 170.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-cyanoethyl)pyrazine-2-carboxamide (CID 58767370) is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-cyanoethyl)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-cyanoethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCC#N)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.

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

The InChIKey is VRGHTQDVFWQFPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H32Cl2N10O2/c1-2-15-14-36(23-20(27)33-19(22(30)34-23)24(38)31-9-3-8-28)12-13-37(15)16-6-10-35(11-7-16)25(39)17-4-5-18(26)32-21(17)29/h4-5,15-16H,2-3,6-7,9-14H2,1H3,(H2,29,32)(H2,30,34)(H,31,38)/t15-/m0/s1.

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

3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-cyanoethyl)pyrazine-2-carboxamide has a molecular weight of 575.51 g/mol, XLogP of 2.19, 7 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-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-cyanoethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 58767370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).