2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C27H27N5O — CID 10094623

IUPAC2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CNC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C27H27N5O/c1-19-20(11-6-12-29-19)25(17-28)31-13-15-32(16-14-31)26(33)18-30-27-23-9-4-2-7-21(23)22-8-3-5-10-24(22)27/h2-12,25,27,30H,13-16,18H2,1H3
InChIKeyMEYSMLZUSBBUPA-UHFFFAOYSA-N
MW437.55 g/mol
LogP3.46
Rot. Bonds5

About 2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10094623) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10094623
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CNC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C27H27N5O/c1-19-20(11-6-12-29-19)25(17-28)31-13-15-32(16-14-31)26(33)18-30-27-23-9-4-2-7-21(23)22-8-3-5-10-24(22)27/h2-12,25,27,30H,13-16,18H2,1H3
InChIKeyMEYSMLZUSBBUPA-UHFFFAOYSA-N
XLogP3.46
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10094623) is 2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CNC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is MEYSMLZUSBBUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-19-20(11-6-12-29-19)25(17-28)31-13-15-32(16-14-31)26(33)18-30-27-23-9-4-2-7-21(23)22-8-3-5-10-24(22)27/h2-12,25,27,30H,13-16,18H2,1H3.
What are the key properties of 2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 437.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(9H-fluoren-9-ylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10094623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).