3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C22H33N9O — CID 68898587

IUPAC3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC(C)C(CO)Nc1nc(Nc2ccc(N3CCNCC3)cn2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C22H33N9O/c1-14(2)17(12-32)26-22-28-20(19-21(29-22)31(13-25-19)15(3)4)27-18-6-5-16(11-24-18)30-9-7-23-8-10-30/h5-6,11,13-15,17,23,32H,7-10,12H2,1-4H3,(H2,24,26,27,28,29)
InChIKeyDOBHLMMGUXQTQL-UHFFFAOYSA-N
MW439.57 g/mol
LogP2.38
Rot. Bonds8

About 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 68898587) has the molecular formula C22H33N9O and a molecular weight of 439.57 g/mol. Its IUPAC name is 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID68898587
Molecular FormulaC22H33N9O
Molecular Weight439.57 g/mol
Exact Mass439.28
IUPAC Name3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC(C)C(CO)Nc1nc(Nc2ccc(N3CCNCC3)cn2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C22H33N9O/c1-14(2)17(12-32)26-22-28-20(19-21(29-22)31(13-25-19)15(3)4)27-18-6-5-16(11-24-18)30-9-7-23-8-10-30/h5-6,11,13-15,17,23,32H,7-10,12H2,1-4H3,(H2,24,26,27,28,29)
InChIKeyDOBHLMMGUXQTQL-UHFFFAOYSA-N
XLogP2.38
TPSA116.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methylbutan-1-ol
CID 23393285
(2R)-2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 171851734
4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol
CID 59098477
(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 6604931
1-[2-chloro-4-[[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]ethanone
CID 70920849
3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol
CID 11002554
(2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 171802537
2-N,6-N-bis(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117079543
[4-(cyclopentylamino)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]methanol
CID 10248532
6-N-(4-morpholin-4-ylphenyl)-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117082186
octadeca-9,12-dienyl 2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoate
CID 90808305
(2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol
CID 58299780

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 68898587) is 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CC(C)C(CO)Nc1nc(Nc2ccc(N3CCNCC3)cn2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is DOBHLMMGUXQTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N9O/c1-14(2)17(12-32)26-22-28-20(19-21(29-22)31(13-25-19)15(3)4)27-18-6-5-16(11-24-18)30-9-7-23-8-10-30/h5-6,11,13-15,17,23,32H,7-10,12H2,1-4H3,(H2,24,26,27,28,29).
What are the key properties of 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 439.57 g/mol, XLogP of 2.38, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 68898587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).