2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine

C28H35N9 — CID 25024958

IUPAC2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine
SMILESCN1CCN(c2cccc(Nc3nc(N4CCC(N(C)C)C4)nc4c3ncn4-c3ccccc3)c2)CC1
InChIInChI=1S/C28H35N9/c1-33(2)24-12-13-36(19-24)28-31-26(25-27(32-28)37(20-29-25)22-9-5-4-6-10-22)30-21-8-7-11-23(18-21)35-16-14-34(3)15-17-35/h4-11,18,20,24H,12-17,19H2,1-3H3,(H,30,31,32)
InChIKeyYRQKTDIIWJASER-UHFFFAOYSA-N
MW497.65 g/mol
LogP3.45
Rot. Bonds6

About 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine

2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine (PubChem CID 25024958) has the molecular formula C28H35N9 and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine
PubChem CID25024958
Molecular FormulaC28H35N9
Molecular Weight497.65 g/mol
Exact Mass497.30
IUPAC Name2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine
SMILESCN1CCN(c2cccc(Nc3nc(N4CCC(N(C)C)C4)nc4c3ncn4-c3ccccc3)c2)CC1
InChIInChI=1S/C28H35N9/c1-33(2)24-12-13-36(19-24)28-31-26(25-27(32-28)37(20-29-25)22-9-5-4-6-10-22)30-21-8-7-11-23(18-21)35-16-14-34(3)15-17-35/h4-11,18,20,24H,12-17,19H2,1-3H3,(H,30,31,32)
InChIKeyYRQKTDIIWJASER-UHFFFAOYSA-N
XLogP3.45
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine (CID 25024958) is 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine is CN1CCN(c2cccc(Nc3nc(N4CCC(N(C)C)C4)nc4c3ncn4-c3ccccc3)c2)CC1.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine?
The InChIKey is YRQKTDIIWJASER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9/c1-33(2)24-12-13-36(19-24)28-31-26(25-27(32-28)37(20-29-25)22-9-5-4-6-10-22)30-21-8-7-11-23(18-21)35-16-14-34(3)15-17-35/h4-11,18,20,24H,12-17,19H2,1-3H3,(H,30,31,32).
What are the key properties of 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine?
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine has a molecular weight of 497.65 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine is sourced from PubChem (CID 25024958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).