9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine

C22H24N8 — CID 142780293

IUPAC9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine
SMILESCn1c(-c2ccncc2-c2cccc(CN3CCNCC3)c2)nc2cnc(N)nc21
InChIInChI=1S/C22H24N8/c1-29-20(27-19-13-26-22(23)28-21(19)29)17-5-6-25-12-18(17)16-4-2-3-15(11-16)14-30-9-7-24-8-10-30/h2-6,11-13,24H,7-10,14H2,1H3,(H2,23,26,28)
InChIKeyVLCFLWJJWXIRIV-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.08
Rot. Bonds4

About 9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine

9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine (PubChem CID 142780293) has the molecular formula C22H24N8 and a molecular weight of 400.49 g/mol. Its IUPAC name is 9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine.

Molecular Properties

Compound Name9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine
PubChem CID142780293
Molecular FormulaC22H24N8
Molecular Weight400.49 g/mol
Exact Mass400.21
IUPAC Name9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine
SMILESCn1c(-c2ccncc2-c2cccc(CN3CCNCC3)c2)nc2cnc(N)nc21
InChIInChI=1S/C22H24N8/c1-29-20(27-19-13-26-22(23)28-21(19)29)17-5-6-25-12-18(17)16-4-2-3-15(11-16)14-30-9-7-24-8-10-30/h2-6,11-13,24H,7-10,14H2,1H3,(H2,23,26,28)
InChIKeyVLCFLWJJWXIRIV-UHFFFAOYSA-N
XLogP2.08
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine?
The IUPAC name of 9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine (CID 142780293) is 9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine.
What is the SMILES notation for 9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine?
The canonical SMILES for 9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine is Cn1c(-c2ccncc2-c2cccc(CN3CCNCC3)c2)nc2cnc(N)nc21.
What is the InChIKey of 9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine?
The InChIKey is VLCFLWJJWXIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8/c1-29-20(27-19-13-26-22(23)28-21(19)29)17-5-6-25-12-18(17)16-4-2-3-15(11-16)14-30-9-7-24-8-10-30/h2-6,11-13,24H,7-10,14H2,1H3,(H2,23,26,28).
What are the key properties of 9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine?
9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine has a molecular weight of 400.49 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-[3-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]purin-2-amine is sourced from PubChem (CID 142780293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).