6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine

C26H38N8O — CID 142588380

IUPAC6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
SMILESCCN1CCN(c2nc(NCc3ccc(OC)cc3)nc3c2ncn3CCCN2CCCC2)CC1
InChIInChI=1S/C26H38N8O/c1-3-31-15-17-33(18-16-31)24-23-25(34(20-28-23)14-6-13-32-11-4-5-12-32)30-26(29-24)27-19-21-7-9-22(35-2)10-8-21/h7-10,20H,3-6,11-19H2,1-2H3,(H,27,29,30)
InChIKeyQELPYYWZCHIDGP-UHFFFAOYSA-N
MW478.65 g/mol
LogP3.07
Rot. Bonds10

About 6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine

6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine (PubChem CID 142588380) has the molecular formula C26H38N8O and a molecular weight of 478.65 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
PubChem CID142588380
Molecular FormulaC26H38N8O
Molecular Weight478.65 g/mol
Exact Mass478.32
IUPAC Name6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
SMILESCCN1CCN(c2nc(NCc3ccc(OC)cc3)nc3c2ncn3CCCN2CCCC2)CC1
InChIInChI=1S/C26H38N8O/c1-3-31-15-17-33(18-16-31)24-23-25(34(20-28-23)14-6-13-32-11-4-5-12-32)30-26(29-24)27-19-21-7-9-22(35-2)10-8-21/h7-10,20H,3-6,11-19H2,1-2H3,(H,27,29,30)
InChIKeyQELPYYWZCHIDGP-UHFFFAOYSA-N
XLogP3.07
TPSA74.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine (CID 142588380) is 6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine is CCN1CCN(c2nc(NCc3ccc(OC)cc3)nc3c2ncn3CCCN2CCCC2)CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine?
The InChIKey is QELPYYWZCHIDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O/c1-3-31-15-17-33(18-16-31)24-23-25(34(20-28-23)14-6-13-32-11-4-5-12-32)30-26(29-24)27-19-21-7-9-22(35-2)10-8-21/h7-10,20H,3-6,11-19H2,1-2H3,(H,27,29,30).
What are the key properties of 6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine?
6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine has a molecular weight of 478.65 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine is sourced from PubChem (CID 142588380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).