3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

C27H40ClN7O3 — CID 88978180

IUPAC3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C)cc2CO)CC1
InChIInChI=1S/C27H40ClN7O3/c1-3-21-16-34(26-24(28)31-23(25(29)32-26)27(38)30-8-13-36)11-12-35(21)22-6-9-33(10-7-22)15-19-5-4-18(2)14-20(19)17-37/h4-5,14,21-22,36-37H,3,6-13,15-17H2,1-2H3,(H2,29,32)(H,30,38)/t21-/m0/s1
InChIKeyUTAULYZDDRPSQB-NRFANRHFSA-N
MW546.12 g/mol
LogP1.80
Rot. Bonds9

About 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide

3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (PubChem CID 88978180) has the molecular formula C27H40ClN7O3 and a molecular weight of 546.12 g/mol. Its IUPAC name is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
PubChem CID88978180
Molecular FormulaC27H40ClN7O3
Molecular Weight546.12 g/mol
Exact Mass545.29
IUPAC Name3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
SMILESCC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C)cc2CO)CC1
InChIInChI=1S/C27H40ClN7O3/c1-3-21-16-34(26-24(28)31-23(25(29)32-26)27(38)30-8-13-36)11-12-35(21)22-6-9-33(10-7-22)15-19-5-4-18(2)14-20(19)17-37/h4-5,14,21-22,36-37H,3,6-13,15-17H2,1-2H3,(H2,29,32)(H,30,38)/t21-/m0/s1
InChIKeyUTAULYZDDRPSQB-NRFANRHFSA-N
XLogP1.80
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.12
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide (CID 88978180) is 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is CC[C@H]1CN(c2nc(N)c(C(=O)NCCO)nc2Cl)CCN1C1CCN(Cc2ccc(C)cc2CO)CC1.
What is the InChIKey of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
The InChIKey is UTAULYZDDRPSQB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H40ClN7O3/c1-3-21-16-34(26-24(28)31-23(25(29)32-26)27(38)30-8-13-36)11-12-35(21)22-6-9-33(10-7-22)15-19-5-4-18(2)14-20(19)17-37/h4-5,14,21-22,36-37H,3,6-13,15-17H2,1-2H3,(H2,29,32)(H,30,38)/t21-/m0/s1.
What are the key properties of 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide?
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide has a molecular weight of 546.12 g/mol, XLogP of 1.80, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[2-(hydroxymethyl)-4-methylphenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 88978180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).