3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide

C26H35Cl2N7O2 — CID 147111366

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide
SMILESCCC[C@H]1CN(c2nc(N)c(C(=O)NCC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35Cl2N7O2/c1-3-5-20-16-34(24-22(28)31-21(23(29)32-24)25(36)30-4-2)14-15-35(20)19-10-12-33(13-11-19)26(37)17-6-8-18(27)9-7-17/h6-9,19-20H,3-5,10-16H2,1-2H3,(H2,29,32)(H,30,36)/t20-/m0/s1
InChIKeyBMOKUFOTFLTLHE-FQEVSTJZSA-N
MW548.52 g/mol
LogP3.71
Rot. Bonds7

About 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide (PubChem CID 147111366) has the molecular formula C26H35Cl2N7O2 and a molecular weight of 548.52 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide
PubChem CID147111366
Molecular FormulaC26H35Cl2N7O2
Molecular Weight548.52 g/mol
Exact Mass547.22
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide
SMILESCCC[C@H]1CN(c2nc(N)c(C(=O)NCC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35Cl2N7O2/c1-3-5-20-16-34(24-22(28)31-21(23(29)32-24)25(36)30-4-2)14-15-35(20)19-10-12-33(13-11-19)26(37)17-6-8-18(27)9-7-17/h6-9,19-20H,3-5,10-16H2,1-2H3,(H2,29,32)(H,30,36)/t20-/m0/s1
InChIKeyBMOKUFOTFLTLHE-FQEVSTJZSA-N
XLogP3.71
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide (CID 147111366) is 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide is CCC[C@H]1CN(c2nc(N)c(C(=O)NCC)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide?
The InChIKey is BMOKUFOTFLTLHE-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35Cl2N7O2/c1-3-5-20-16-34(24-22(28)31-21(23(29)32-24)25(36)30-4-2)14-15-35(20)19-10-12-33(13-11-19)26(37)17-6-8-18(27)9-7-17/h6-9,19-20H,3-5,10-16H2,1-2H3,(H2,29,32)(H,30,36)/t20-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide has a molecular weight of 548.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-propylpiperazin-1-yl]-N-ethylpyrazine-2-carboxamide is sourced from PubChem (CID 147111366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).