2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine

C26H39N9 — CID 170165109

IUPAC2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCC1CN(c2ccccc2CNc2nc(N3CCC(N)CC3)nc3c2ncn3C(C)C)CCN1C
InChIInChI=1S/C26H39N9/c1-18(2)35-17-29-23-24(30-26(31-25(23)35)33-11-9-21(27)10-12-33)28-15-20-7-5-6-8-22(20)34-14-13-32(4)19(3)16-34/h5-8,17-19,21H,9-16,27H2,1-4H3,(H,28,30,31)
InChIKeyKCBWUMPPDGSHCD-UHFFFAOYSA-N
MW477.66 g/mol
LogP3.09
Rot. Bonds6

About 2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine

2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 170165109) has the molecular formula C26H39N9 and a molecular weight of 477.66 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine
PubChem CID170165109
Molecular FormulaC26H39N9
Molecular Weight477.66 g/mol
Exact Mass477.33
IUPAC Name2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCC1CN(c2ccccc2CNc2nc(N3CCC(N)CC3)nc3c2ncn3C(C)C)CCN1C
InChIInChI=1S/C26H39N9/c1-18(2)35-17-29-23-24(30-26(31-25(23)35)33-11-9-21(27)10-12-33)28-15-20-7-5-6-8-22(20)34-14-13-32(4)19(3)16-34/h5-8,17-19,21H,9-16,27H2,1-4H3,(H,28,30,31)
InChIKeyKCBWUMPPDGSHCD-UHFFFAOYSA-N
XLogP3.09
TPSA91.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 170164262
2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 175875399
2-(4-aminopiperidin-1-yl)-N-[[2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine
CID 175948399
2-[1-[2-[[[9-propan-2-yl-2-(4-propylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]pyrazol-3-yl]propan-2-ol
CID 170164195
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 174206898
2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol
CID 71579158
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
2-chloro-N-[[2-[3-(cyclopropylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 170163307
2-[[[2-[[(1R,2R)-2-aminocyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenol
CID 118736144
1-[[6-[(2-aminophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
CID 46926797

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine (CID 170165109) is 2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine is CC1CN(c2ccccc2CNc2nc(N3CCC(N)CC3)nc3c2ncn3C(C)C)CCN1C.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is KCBWUMPPDGSHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N9/c1-18(2)35-17-29-23-24(30-26(31-25(23)35)33-11-9-21(27)10-12-33)28-15-20-7-5-6-8-22(20)34-14-13-32(4)19(3)16-34/h5-8,17-19,21H,9-16,27H2,1-4H3,(H,28,30,31).
What are the key properties of 2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine?
2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 477.66 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-N-[[2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 170165109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).