methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate

C28H37Cl2N7O3 — CID 58830402

About methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate

methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate (PubChem CID 58830402) has the molecular formula C28H37Cl2N7O3 and a molecular weight of 590.56 g/mol. Its IUPAC name is methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate
• PubChem CID: 58830402
• Molecular Formula: C28H37Cl2N7O3
• Molecular Weight: 590.56 g/mol
• Exact Mass: 589.23
• IUPAC Name: methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(=O)OC)CC1
• InChI: InChI=1S/C28H37Cl2N7O3/c1-3-20-16-36(26-24(30)33-23(25(31)34-26)27(38)32-19-6-7-19)12-13-37(20)21-8-10-35(11-9-21)15-17-4-5-18(29)14-22(17)28(39)40-2/h4-5,14,19-21H,3,6-13,15-16H2,1-2H3,(H2,31,34)(H,32,38)/t20-/m0/s1
• InChIKey: PVWCIUQQLNVKRJ-FQEVSTJZSA-N
• XLogP: 3.61
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate?

The IUPAC name of methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate (CID 58830402) is methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate.

What is the SMILES notation for methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate?

The canonical SMILES for methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate is CC[C@H]1CN(c2nc(N)c(C(=O)NC3CC3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(=O)OC)CC1.

What is the InChIKey of methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate?

The InChIKey is PVWCIUQQLNVKRJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37Cl2N7O3/c1-3-20-16-36(26-24(30)33-23(25(31)34-26)27(38)32-19-6-7-19)12-13-37(20)21-8-10-35(11-9-21)15-17-4-5-18(29)14-22(17)28(39)40-2/h4-5,14,19-21H,3,6-13,15-16H2,1-2H3,(H2,31,34)(H,32,38)/t20-/m0/s1.

What are the key properties of methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate?

methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate has a molecular weight of 590.56 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(cyclopropylcarbamoyl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzoate is sourced from PubChem (CID 58830402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).