N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride

C24H28ClN5 — CID 44525318

IUPACN-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride
SMILESCl.c1cc(CNC2Cc3ccccc3C2)cc(-c2cnc(N3CCNCC3)nc2)c1
InChIInChI=1S/C24H27N5.ClH/c1-2-6-21-14-23(13-20(21)5-1)26-15-18-4-3-7-19(12-18)22-16-27-24(28-17-22)29-10-8-25-9-11-29;/h1-7,12,16-17,23,25-26H,8-11,13-15H2;1H
InChIKeyHYUDMAJNJXFMJQ-UHFFFAOYSA-N
MW421.98 g/mol
LogP3.23
Rot. Bonds5

About N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride

N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride (PubChem CID 44525318) has the molecular formula C24H28ClN5 and a molecular weight of 421.98 g/mol. Its IUPAC name is N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride
PubChem CID44525318
Molecular FormulaC24H28ClN5
Molecular Weight421.98 g/mol
Exact Mass421.20
IUPAC NameN-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride
SMILESCl.c1cc(CNC2Cc3ccccc3C2)cc(-c2cnc(N3CCNCC3)nc2)c1
InChIInChI=1S/C24H27N5.ClH/c1-2-6-21-14-23(13-20(21)5-1)26-15-18-4-3-7-19(12-18)22-16-27-24(28-17-22)29-10-8-25-9-11-29;/h1-7,12,16-17,23,25-26H,8-11,13-15H2;1H
InChIKeyHYUDMAJNJXFMJQ-UHFFFAOYSA-N
XLogP3.23
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride?
The IUPAC name of N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride (CID 44525318) is N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride.
What is the SMILES notation for N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride?
The canonical SMILES for N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride is Cl.c1cc(CNC2Cc3ccccc3C2)cc(-c2cnc(N3CCNCC3)nc2)c1.
What is the InChIKey of N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride?
The InChIKey is HYUDMAJNJXFMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5.ClH/c1-2-6-21-14-23(13-20(21)5-1)26-15-18-4-3-7-19(12-18)22-16-27-24(28-17-22)29-10-8-25-9-11-29;/h1-7,12,16-17,23,25-26H,8-11,13-15H2;1H.
What are the key properties of N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride?
N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride has a molecular weight of 421.98 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;hydrochloride is sourced from PubChem (CID 44525318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).