2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine

C27H41N9 — CID 170164262

IUPAC2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccccc3N3CCC(N(C)C)CC3)nc(N3CCC(N)CC3)nc21
InChIInChI=1S/C27H41N9/c1-19(2)36-18-30-24-25(31-27(32-26(24)36)35-13-9-21(28)10-14-35)29-17-20-7-5-6-8-23(20)34-15-11-22(12-16-34)33(3)4/h5-8,18-19,21-22H,9-17,28H2,1-4H3,(H,29,31,32)
InChIKeyWDUHMHLCRJFIKF-UHFFFAOYSA-N
MW491.69 g/mol
LogP3.48
Rot. Bonds7

About 2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine

2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 170164262) has the molecular formula C27H41N9 and a molecular weight of 491.69 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
PubChem CID170164262
Molecular FormulaC27H41N9
Molecular Weight491.69 g/mol
Exact Mass491.35
IUPAC Name2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccccc3N3CCC(N(C)C)CC3)nc(N3CCC(N)CC3)nc21
InChIInChI=1S/C27H41N9/c1-19(2)36-18-30-24-25(31-27(32-26(24)36)35-13-9-21(28)10-14-35)29-17-20-7-5-6-8-23(20)34-15-11-22(12-16-34)33(3)4/h5-8,18-19,21-22H,9-17,28H2,1-4H3,(H,29,31,32)
InChIKeyWDUHMHLCRJFIKF-UHFFFAOYSA-N
XLogP3.48
TPSA91.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.69
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine (CID 170164262) is 2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3ccccc3N3CCC(N(C)C)CC3)nc(N3CCC(N)CC3)nc21.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is WDUHMHLCRJFIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N9/c1-19(2)36-18-30-24-25(31-27(32-26(24)36)35-13-9-21(28)10-14-35)29-17-20-7-5-6-8-23(20)34-15-11-22(12-16-34)33(3)4/h5-8,18-19,21-22H,9-17,28H2,1-4H3,(H,29,31,32).
What are the key properties of 2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 491.69 g/mol, XLogP of 3.48, 7 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-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 170164262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).