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

C29H44N10 — CID 175948399

IUPAC2-(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
SMILESCC(C)n1cnc2c(NCc3cccnc3N3CCC4(CCN(C)CC4)CC3)nc(N3CCC(N)CC3)nc21
InChIInChI=1S/C29H44N10/c1-21(2)39-20-33-24-25(34-28(35-27(24)39)38-13-6-23(30)7-14-38)32-19-22-5-4-12-31-26(22)37-17-10-29(11-18-37)8-15-36(3)16-9-29/h4-5,12,20-21,23H,6-11,13-19,30H2,1-3H3,(H,32,34,35)
InChIKeyZJPPWIBYVLNMQC-UHFFFAOYSA-N
MW532.74 g/mol
LogP3.65
Rot. Bonds6

About 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

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 (PubChem CID 175948399) has the molecular formula C29H44N10 and a molecular weight of 532.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID175948399
Molecular FormulaC29H44N10
Molecular Weight532.74 g/mol
Exact Mass532.38
IUPAC Name2-(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
SMILESCC(C)n1cnc2c(NCc3cccnc3N3CCC4(CCN(C)CC4)CC3)nc(N3CCC(N)CC3)nc21
InChIInChI=1S/C29H44N10/c1-21(2)39-20-33-24-25(34-28(35-27(24)39)38-13-6-23(30)7-14-38)32-19-22-5-4-12-31-26(22)37-17-10-29(11-18-37)8-15-36(3)16-9-29/h4-5,12,20-21,23H,6-11,13-19,30H2,1-3H3,(H,32,34,35)
InChIKeyZJPPWIBYVLNMQC-UHFFFAOYSA-N
XLogP3.65
TPSA104.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.74
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 170165109
2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 175875399
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol
CID 71579158
2-(4-aminopiperidin-1-yl)-N-[[2-[6-(dimethylamino)-3-pyridinyl]-3-pyridinyl]methyl]-7-propan-2-ylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 170164343
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
N-[[2-(3-tert-butylpyrazol-1-yl)-3-pyridinyl]methyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 175875621
N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117092021
2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 174206898
2-chloro-N-[[2-[3-(dimethylamino)pyrazol-1-yl]-3-pyridinyl]methyl]-9-propan-2-ylpurin-6-amine
CID 175948414

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cnc2c(NCc3cccnc3N3CCC4(CCN(C)CC4)CC3)nc(N3CCC(N)CC3)nc21.
What is the InChIKey of 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?
The InChIKey is ZJPPWIBYVLNMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N10/c1-21(2)39-20-33-24-25(34-28(35-27(24)39)38-13-6-23(30)7-14-38)32-19-22-5-4-12-31-26(22)37-17-10-29(11-18-37)8-15-36(3)16-9-29/h4-5,12,20-21,23H,6-11,13-19,30H2,1-3H3,(H,32,34,35).
What are the key properties of 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?
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 has a molecular weight of 532.74 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175948399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).