3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

C23H29Cl2N7O2 — CID 57403018

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29Cl2N7O2/c1-2-16-13-31(22-19(25)28-18(21(27)33)20(26)29-22)11-12-32(16)17-7-9-30(10-8-17)23(34)14-3-5-15(24)6-4-14/h3-6,16-17H,2,7-13H2,1H3,(H2,26,29)(H2,27,33)/t16-/m0/s1
InChIKeyPUOXRSXWXLXWHO-INIZCTEOSA-N
MW506.44 g/mol
LogP2.67
Rot. Bonds5

About 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 57403018) has the molecular formula C23H29Cl2N7O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
PubChem CID57403018
Molecular FormulaC23H29Cl2N7O2
Molecular Weight506.44 g/mol
Exact Mass505.18
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H29Cl2N7O2/c1-2-16-13-31(22-19(25)28-18(21(27)33)20(26)29-22)11-12-32(16)17-7-9-30(10-8-17)23(34)14-3-5-15(24)6-4-14/h3-6,16-17H,2,7-13H2,1H3,(H2,26,29)(H2,27,33)/t16-/m0/s1
InChIKeyPUOXRSXWXLXWHO-INIZCTEOSA-N
XLogP2.67
TPSA121.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 52.67
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-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (CID 57403018) is 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)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-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)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-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The InChIKey is PUOXRSXWXLXWHO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29Cl2N7O2/c1-2-16-13-31(22-19(25)28-18(21(27)33)20(26)29-22)11-12-32(16)17-7-9-30(10-8-17)23(34)14-3-5-15(24)6-4-14/h3-6,16-17H,2,7-13H2,1H3,(H2,26,29)(H2,27,33)/t16-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 506.44 g/mol, XLogP of 2.67, 5 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-ethylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 57403018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).