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

C24H27N5O — CID 10318877

IUPAC2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile
SMILESC#CCNC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C24H27N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h1,4-10,12,22-23,27H,11,13-17H2,2H3
InChIKeyFTNUHMUEBLWYBC-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.45
Rot. Bonds7

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

2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile (PubChem CID 10318877) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile
PubChem CID10318877
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile
SMILESC#CCNC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C24H27N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h1,4-10,12,22-23,27H,11,13-17H2,2H3
InChIKeyFTNUHMUEBLWYBC-UHFFFAOYSA-N
XLogP2.45
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile (CID 10318877) is 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile is C#CCNC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile?
The InChIKey is FTNUHMUEBLWYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-3-11-27-22(20-8-5-4-6-9-20)17-24(30)29-15-13-28(14-16-29)23(18-25)21-10-7-12-26-19(21)2/h1,4-10,12,22-23,27H,11,13-17H2,2H3.
What are the key properties of 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile?
2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile has a molecular weight of 401.51 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-pyridinyl)-2-[4-[3-phenyl-3-(prop-2-ynylamino)propanoyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 10318877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).