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

C27H33Cl2N9O3 — CID 58767366

About 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(furan-2-ylmethyl)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-(furan-2-ylmethyl)pyrazine-2-carboxamide (PubChem CID 58767366) has the molecular formula C27H33Cl2N9O3 and a molecular weight of 602.53 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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)pyrazine-2-carboxamide
• PubChem CID: 58767366
• Molecular Formula: C27H33Cl2N9O3
• Molecular Weight: 602.53 g/mol
• Exact Mass: 601.21
• IUPAC Name: 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(furan-2-ylmethyl)pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NCc3ccco3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
• InChI: InChI=1S/C27H33Cl2N9O3/c1-2-16-15-37(25-22(29)34-21(24(31)35-25)26(39)32-14-18-4-3-13-41-18)11-12-38(16)17-7-9-36(10-8-17)27(40)19-5-6-20(28)33-23(19)30/h3-6,13,16-17H,2,7-12,14-15H2,1H3,(H2,30,33)(H2,31,35)(H,32,39)/t16-/m0/s1
• InChIKey: NGGZZOXTVYRNBF-INIZCTEOSA-N
• XLogP: 3.07
• TPSA: 159.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)pyrazine-2-carboxamide (CID 58767366) is 3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCc3ccco3)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-(furan-2-ylmethyl)pyrazine-2-carboxamide?

The InChIKey is NGGZZOXTVYRNBF-INIZCTEOSA-N. The full InChI is InChI=1S/C27H33Cl2N9O3/c1-2-16-15-37(25-22(29)34-21(24(31)35-25)26(39)32-14-18-4-3-13-41-18)11-12-38(16)17-7-9-36(10-8-17)27(40)19-5-6-20(28)33-23(19)30/h3-6,13,16-17H,2,7-12,14-15H2,1H3,(H2,30,33)(H2,31,35)(H,32,39)/t16-/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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)pyrazine-2-carboxamide has a molecular weight of 602.53 g/mol, XLogP of 3.07, 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-(furan-2-ylmethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 58767366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).