2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile

C20H25N5O — CID 95895222

IUPAC2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCc1cccc(CN2CCN(c3nc(C)ccc3C#N)C[C@@H]2CCO)n1
InChIInChI=1S/C20H25N5O/c1-15-4-3-5-18(22-15)13-24-9-10-25(14-19(24)8-11-26)20-17(12-21)7-6-16(2)23-20/h3-7,19,26H,8-11,13-14H2,1-2H3/t19-/m0/s1
InChIKeyUNUBIHHNYKJPFT-IBGZPJMESA-N
MW351.45 g/mol
LogP2.04
Rot. Bonds5

About 2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile

2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile (PubChem CID 95895222) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
PubChem CID95895222
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCc1cccc(CN2CCN(c3nc(C)ccc3C#N)C[C@@H]2CCO)n1
InChIInChI=1S/C20H25N5O/c1-15-4-3-5-18(22-15)13-24-9-10-25(14-19(24)8-11-26)20-17(12-21)7-6-16(2)23-20/h3-7,19,26H,8-11,13-14H2,1-2H3/t19-/m0/s1
InChIKeyUNUBIHHNYKJPFT-IBGZPJMESA-N
XLogP2.04
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile (CID 95895222) is 2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile is Cc1cccc(CN2CCN(c3nc(C)ccc3C#N)C[C@@H]2CCO)n1.
What is the InChIKey of 2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile?
The InChIKey is UNUBIHHNYKJPFT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25N5O/c1-15-4-3-5-18(22-15)13-24-9-10-25(14-19(24)8-11-26)20-17(12-21)7-6-16(2)23-20/h3-7,19,26H,8-11,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile?
2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 95895222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).