5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide

C26H36Cl2N8O2 — CID 57397855

IUPAC5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC(C)(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H36Cl2N8O2/c1-5-16-15-35(23-21(28)31-19(14-30-23)24(37)33-26(2,3)4)12-13-36(16)17-8-10-34(11-9-17)25(38)18-6-7-20(27)32-22(18)29/h6-7,14,16-17H,5,8-13,15H2,1-4H3,(H2,29,32)(H,33,37)/t16-/m0/s1
InChIKeyBJYRCSZRYLMYPY-INIZCTEOSA-N
MW563.53 g/mol
LogP3.49
Rot. Bonds5

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

5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide (PubChem CID 57397855) has the molecular formula C26H36Cl2N8O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide
PubChem CID57397855
Molecular FormulaC26H36Cl2N8O2
Molecular Weight563.53 g/mol
Exact Mass562.23
IUPAC Name5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2ncc(C(=O)NC(C)(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1
InChIInChI=1S/C26H36Cl2N8O2/c1-5-16-15-35(23-21(28)31-19(14-30-23)24(37)33-26(2,3)4)12-13-36(16)17-8-10-34(11-9-17)25(38)18-6-7-20(27)32-22(18)29/h6-7,14,16-17H,5,8-13,15H2,1-4H3,(H2,29,32)(H,33,37)/t16-/m0/s1
InChIKeyBJYRCSZRYLMYPY-INIZCTEOSA-N
XLogP3.49
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide?
The IUPAC name of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide (CID 57397855) is 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide is CC[C@H]1CN(c2ncc(C(=O)NC(C)(C)C)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)nc2N)CC1.
What is the InChIKey of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide?
The InChIKey is BJYRCSZRYLMYPY-INIZCTEOSA-N. The full InChI is InChI=1S/C26H36Cl2N8O2/c1-5-16-15-35(23-21(28)31-19(14-30-23)24(37)33-26(2,3)4)12-13-36(16)17-8-10-34(11-9-17)25(38)18-6-7-20(27)32-22(18)29/h6-7,14,16-17H,5,8-13,15H2,1-4H3,(H2,29,32)(H,33,37)/t16-/m0/s1.
What are the key properties of 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide?
5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide has a molecular weight of 563.53 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-tert-butyl-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 57397855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).