methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate

C26H35Cl2N7O3 — CID 58830393

IUPACmethyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CC(=O)OC)CC1
InChIInChI=1S/C26H35Cl2N7O3/c1-3-19-15-34(26-23(28)31-22(25(30)37)24(29)32-26)10-11-35(19)20-6-8-33(9-7-20)14-16-4-5-18(27)12-17(16)13-21(36)38-2/h4-5,12,19-20H,3,6-11,13-15H2,1-2H3,(H2,29,32)(H2,30,37)/t19-/m0/s1
InChIKeyCMPBTFHYBCROKG-IBGZPJMESA-N
MW564.52 g/mol
LogP2.75
Rot. Bonds8

About methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate

methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate (PubChem CID 58830393) has the molecular formula C26H35Cl2N7O3 and a molecular weight of 564.52 g/mol. Its IUPAC name is methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate
PubChem CID58830393
Molecular FormulaC26H35Cl2N7O3
Molecular Weight564.52 g/mol
Exact Mass563.22
IUPAC Namemethyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CC(=O)OC)CC1
InChIInChI=1S/C26H35Cl2N7O3/c1-3-19-15-34(26-23(28)31-22(25(30)37)24(29)32-26)10-11-35(19)20-6-8-33(9-7-20)14-16-4-5-18(27)12-17(16)13-21(36)38-2/h4-5,12,19-20H,3,6-11,13-15H2,1-2H3,(H2,29,32)(H2,30,37)/t19-/m0/s1
InChIKeyCMPBTFHYBCROKG-IBGZPJMESA-N
XLogP2.75
TPSA130.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate?
The IUPAC name of methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate (CID 58830393) is methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate?
The canonical SMILES for methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate?
The InChIKey is CMPBTFHYBCROKG-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35Cl2N7O3/c1-3-19-15-34(26-23(28)31-22(25(30)37)24(29)32-26)10-11-35(19)20-6-8-33(9-7-20)14-16-4-5-18(27)12-17(16)13-21(36)38-2/h4-5,12,19-20H,3,6-11,13-15H2,1-2H3,(H2,29,32)(H2,30,37)/t19-/m0/s1.
What are the key properties of methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate?
methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate has a molecular weight of 564.52 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[(2S)-4-(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorophenyl]acetate is sourced from PubChem (CID 58830393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).