3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

C28H41Cl2N9O4S — CID 58830206

About 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 58830206) has the molecular formula C28H41Cl2N9O4S and a molecular weight of 670.67 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 58830206
• Molecular Formula: C28H41Cl2N9O4S
• Molecular Weight: 670.67 g/mol
• Exact Mass: 669.24
• IUPAC Name: 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
• SMILES: CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CC(=O)NCCNS(C)(=O)=O)CC1
• InChI: InChI=1S/C28H41Cl2N9O4S/c1-3-21-17-38(28-25(30)35-24(27(32)41)26(31)36-28)12-13-39(21)22-6-10-37(11-7-22)16-18-4-5-20(29)14-19(18)15-23(40)33-8-9-34-44(2,42)43/h4-5,14,21-22,34H,3,6-13,15-17H2,1-2H3,(H2,31,36)(H2,32,41)(H,33,40)/t21-/m0/s1
• InChIKey: WHKPHFLFURCLEN-NRFANRHFSA-N
• XLogP: 1.24
• TPSA: 179.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.67
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (CID 58830206) is 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CC(=O)NCCNS(C)(=O)=O)CC1.

What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?

The InChIKey is WHKPHFLFURCLEN-NRFANRHFSA-N. The full InChI is InChI=1S/C28H41Cl2N9O4S/c1-3-21-17-38(28-25(30)35-24(27(32)41)26(31)36-28)12-13-39(21)22-6-10-37(11-7-22)16-18-4-5-20(29)14-19(18)15-23(40)33-8-9-34-44(2,42)43/h4-5,14,21-22,34H,3,6-13,15-17H2,1-2H3,(H2,31,36)(H2,32,41)(H,33,40)/t21-/m0/s1.

What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?

3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 670.67 g/mol, XLogP of 1.24, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-chloro-5-[(3S)-4-[1-[[4-chloro-2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]phenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58830206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).