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

C24H31ClN8O — CID 57397852

IUPAC3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H31ClN8O/c1-2-18-15-32(24-21(25)29-20(23(28)34)22(27)30-24)11-12-33(18)19-7-9-31(10-8-19)14-17-5-3-16(13-26)4-6-17/h3-6,18-19H,2,7-12,14-15H2,1H3,(H2,27,30)(H2,28,34)/t18-/m0/s1
InChIKeyPXLAFHSBJGVIOP-SFHVURJKSA-N
MW483.02 g/mol
LogP2.25
Rot. Bonds6

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

3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (PubChem CID 57397852) has the molecular formula C24H31ClN8O and a molecular weight of 483.02 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
PubChem CID57397852
Molecular FormulaC24H31ClN8O
Molecular Weight483.02 g/mol
Exact Mass482.23
IUPAC Name3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C24H31ClN8O/c1-2-18-15-32(24-21(25)29-20(23(28)34)22(27)30-24)11-12-33(18)19-7-9-31(10-8-19)14-17-5-3-16(13-26)4-6-17/h3-6,18-19H,2,7-12,14-15H2,1H3,(H2,27,30)(H2,28,34)/t18-/m0/s1
InChIKeyPXLAFHSBJGVIOP-SFHVURJKSA-N
XLogP2.25
TPSA128.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide (CID 57397852) is 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]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-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
The InChIKey is PXLAFHSBJGVIOP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31ClN8O/c1-2-18-15-32(24-21(25)29-20(23(28)34)22(27)30-24)11-12-33(18)19-7-9-31(10-8-19)14-17-5-3-16(13-26)4-6-17/h3-6,18-19H,2,7-12,14-15H2,1H3,(H2,27,30)(H2,28,34)/t18-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide has a molecular weight of 483.02 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 57397852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).