2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile

C27H30N6O — CID 11744704

IUPAC2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NCc2cccnc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N6O/c1-21-24(10-6-12-30-21)26(18-28)32-13-15-33(16-14-32)27(34)17-25(23-8-3-2-4-9-23)31-20-22-7-5-11-29-19-22/h2-12,19,25-26,31H,13-17,20H2,1H3
InChIKeyPMMLUTDXOLETKM-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.42
Rot. Bonds8

About 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile

2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile (PubChem CID 11744704) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile
PubChem CID11744704
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NCc2cccnc2)c2ccccc2)CC1
InChIInChI=1S/C27H30N6O/c1-21-24(10-6-12-30-21)26(18-28)32-13-15-33(16-14-32)27(34)17-25(23-8-3-2-4-9-23)31-20-22-7-5-11-29-19-22/h2-12,19,25-26,31H,13-17,20H2,1H3
InChIKeyPMMLUTDXOLETKM-UHFFFAOYSA-N
XLogP3.42
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile (CID 11744704) is 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NCc2cccnc2)c2ccccc2)CC1.
What is the InChIKey of 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile?
The InChIKey is PMMLUTDXOLETKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-21-24(10-6-12-30-21)26(18-28)32-13-15-33(16-14-32)27(34)17-25(23-8-3-2-4-9-23)31-20-22-7-5-11-29-19-22/h2-12,19,25-26,31H,13-17,20H2,1H3.
What are the key properties of 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile?
2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile has a molecular weight of 454.58 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(pyridin-3-ylmethylamino)propanoyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 11744704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).