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

C26H33Cl2N9O4 — CID 58767413

About 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-oxooxolan-3-yl)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-oxooxolan-3-yl)pyrazine-2-carboxamide (PubChem CID 58767413) has the molecular formula C26H33Cl2N9O4 and a molecular weight of 606.52 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-oxooxolan-3-yl)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-oxooxolan-3-yl)pyrazine-2-carboxamide
• PubChem CID: 58767413
• Molecular Formula: C26H33Cl2N9O4
• Molecular Weight: 606.52 g/mol
• Exact Mass: 605.20
• 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-oxooxolan-3-yl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NC3CCOC3=O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
• InChI: InChI=1S/C26H33Cl2N9O4/c1-2-14-13-36(23-20(28)33-19(22(30)34-23)24(38)31-17-7-12-41-26(17)40)10-11-37(14)15-5-8-35(9-6-15)25(39)16-3-4-18(27)32-21(16)29/h3-4,14-15,17H,2,5-13H2,1H3,(H2,29,32)(H2,30,34)(H,31,38)/t14-,17?/m0/s1
• InChIKey: OFNCTZVDYRYOCN-MBIQTGHCSA-N
• XLogP: 1.59
• TPSA: 172.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.52
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-oxooxolan-3-yl)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-oxooxolan-3-yl)pyrazine-2-carboxamide (CID 58767413) is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-oxooxolan-3-yl)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-oxooxolan-3-yl)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-oxooxolan-3-yl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NC3CCOC3=O)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-oxooxolan-3-yl)pyrazine-2-carboxamide?

The InChIKey is OFNCTZVDYRYOCN-MBIQTGHCSA-N. The full InChI is InChI=1S/C26H33Cl2N9O4/c1-2-14-13-36(23-20(28)33-19(22(30)34-23)24(38)31-17-7-12-41-26(17)40)10-11-37(14)15-5-8-35(9-6-15)25(39)16-3-4-18(27)32-21(16)29/h3-4,14-15,17H,2,5-13H2,1H3,(H2,29,32)(H2,30,34)(H,31,38)/t14-,17?/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-oxooxolan-3-yl)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-oxooxolan-3-yl)pyrazine-2-carboxamide has a molecular weight of 606.52 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 11 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-oxooxolan-3-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 58767413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).