3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide

C25H36Cl2N8O — CID 73173095

IUPAC3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
SMILESCCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CCN)CC1
InChIInChI=1S/C25H36Cl2N8O/c1-2-19-15-34(25-22(27)31-21(24(30)36)23(29)32-25)11-12-35(19)20-6-9-33(10-7-20)14-17-3-4-18(26)13-16(17)5-8-28/h3-4,13,19-20H,2,5-12,14-15,28H2,1H3,(H2,29,32)(H2,30,36)
InChIKeyYGEZQGQXCMBVFW-UHFFFAOYSA-N
MW535.52 g/mol
LogP2.53
Rot. Bonds8

About 3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide

3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 73173095) has the molecular formula C25H36Cl2N8O and a molecular weight of 535.52 g/mol. Its IUPAC name is 3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
PubChem CID73173095
Molecular FormulaC25H36Cl2N8O
Molecular Weight535.52 g/mol
Exact Mass534.24
IUPAC Name3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
SMILESCCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CCN)CC1
InChIInChI=1S/C25H36Cl2N8O/c1-2-19-15-34(25-22(27)31-21(24(30)36)23(29)32-25)11-12-35(19)20-6-9-33(10-7-20)14-17-3-4-18(26)13-16(17)5-8-28/h3-4,13,19-20H,2,5-12,14-15,28H2,1H3,(H2,29,32)(H2,30,36)
InChIKeyYGEZQGQXCMBVFW-UHFFFAOYSA-N
XLogP2.53
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide (CID 73173095) is 3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide is CCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2CCN)CC1.
What is the InChIKey of 3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is YGEZQGQXCMBVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36Cl2N8O/c1-2-19-15-34(25-22(27)31-21(24(30)36)23(29)32-25)11-12-35(19)20-6-9-33(10-7-20)14-17-3-4-18(26)13-16(17)5-8-28/h3-4,13,19-20H,2,5-12,14-15,28H2,1H3,(H2,29,32)(H2,30,36).
What are the key properties of 3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide?
3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[1-[[2-(2-aminoethyl)-4-chlorophenyl]methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 73173095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).