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

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

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Related Compounds

1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide
CID 117081648
9-tert-butyl-2-(3-fluoropyrrolidin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-6-amine
CID 123387648
N-[3-[[2-[3-(dimethylamino)pyrrolidin-1-yl]-9-ethylpurin-6-yl]amino]phenyl]-3-(4-methylphenyl)prop-2-ynamide
CID 162646306
N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide
CID 117082399
[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamic acid
CID 118073709
N-(3-chlorophenyl)-6-(4-methylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 17017200
2-(4-methylpiperazin-1-yl)-N-phenylquinazolin-4-amine
CID 25178130
(1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol
CID 66736654
9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine
CID 118420828
N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]thieno[3,2-d]pyrimidin-2-amine
CID 163204432
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine
CID 117081365

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).