3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide

C22H28Cl3N9O2 — CID 58767331

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NN)nc2Cl)CCN1C1CCN(C(=O)c2cnc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H28Cl3N9O2/c1-2-13-11-33(20-18(25)29-16(19(26)30-20)21(35)31-27)7-8-34(13)14-3-5-32(6-4-14)22(36)12-9-15(23)17(24)28-10-12/h9-10,13-14H,2-8,11,27H2,1H3,(H2,26,30)(H,31,35)/t13-/m0/s1
InChIKeyBYKGYQFQBQVTPW-ZDUSSCGKSA-N
MW556.89 g/mol
LogP2.22
Rot. Bonds5

About 3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide

3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide (PubChem CID 58767331) has the molecular formula C22H28Cl3N9O2 and a molecular weight of 556.89 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide
PubChem CID58767331
Molecular FormulaC22H28Cl3N9O2
Molecular Weight556.89 g/mol
Exact Mass555.14
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NN)nc2Cl)CCN1C1CCN(C(=O)c2cnc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C22H28Cl3N9O2/c1-2-13-11-33(20-18(25)29-16(19(26)30-20)21(35)31-27)7-8-34(13)14-3-5-32(6-4-14)22(36)12-9-15(23)17(24)28-10-12/h9-10,13-14H,2-8,11,27H2,1H3,(H2,26,30)(H,31,35)/t13-/m0/s1
InChIKeyBYKGYQFQBQVTPW-ZDUSSCGKSA-N
XLogP2.22
TPSA146.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.89
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide (CID 58767331) is 3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide is CC[C@H]1CN(c2nc(N)c(C(=O)NN)nc2Cl)CCN1C1CCN(C(=O)c2cnc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide?
The InChIKey is BYKGYQFQBQVTPW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28Cl3N9O2/c1-2-13-11-33(20-18(25)29-16(19(26)30-20)21(35)31-27)7-8-34(13)14-3-5-32(6-4-14)22(36)12-9-15(23)17(24)28-10-12/h9-10,13-14H,2-8,11,27H2,1H3,(H2,26,30)(H,31,35)/t13-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide?
3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide has a molecular weight of 556.89 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-(5,6-dichloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbohydrazide is sourced from PubChem (CID 58767331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).