1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one

C22H29N9O — CID 117082553

IUPAC1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2c1ncn2C1CCCCC1
InChIInChI=1S/C22H29N9O/c32-18-8-4-12-30(18)13-5-10-24-20-19-21(31(15-26-19)16-6-2-1-3-7-16)29-22(28-20)27-17-9-11-23-14-25-17/h9,11,14-16H,1-8,10,12-13H2,(H2,23,24,25,27,28,29)
InChIKeyULPWANZPCZJHFR-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.29
Rot. Bonds8

About 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117082553) has the molecular formula C22H29N9O and a molecular weight of 435.54 g/mol. Its IUPAC name is 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117082553
Molecular FormulaC22H29N9O
Molecular Weight435.54 g/mol
Exact Mass435.25
IUPAC Name1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2c1ncn2C1CCCCC1
InChIInChI=1S/C22H29N9O/c32-18-8-4-12-30(18)13-5-10-24-20-19-21(31(15-26-19)16-6-2-1-3-7-16)29-22(28-20)27-17-9-11-23-14-25-17/h9,11,14-16H,1-8,10,12-13H2,(H2,23,24,25,27,28,29)
InChIKeyULPWANZPCZJHFR-UHFFFAOYSA-N
XLogP3.29
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[3-[[9-cyclohexyl-2-(pyrazin-2-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117085284
1-[3-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117084307
1-[3-[[9-cyclohexyl-2-(isoquinolin-1-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090151
1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081849
1-[3-[[9-cyclohexyl-2-(quinolin-6-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117082308
1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086525
1-[3-[[9-propan-2-yl-2-(pyridin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117090692
N-[4-[[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
CID 117079969
9-cyclohexyl-6-N-propyl-2-N-pyridin-4-ylpurine-2,6-diamine
CID 117079255
1-[3-[[2-amino-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117081350
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
1-[3-[[9-phenyl-2-(pyridin-3-ylmethylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117092103

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117082553) is 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2ccncn2)nc2c1ncn2C1CCCCC1.
What is the InChIKey of 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is ULPWANZPCZJHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O/c32-18-8-4-12-30(18)13-5-10-24-20-19-21(31(15-26-19)16-6-2-1-3-7-16)29-22(28-20)27-17-9-11-23-14-25-17/h9,11,14-16H,1-8,10,12-13H2,(H2,23,24,25,27,28,29).
What are the key properties of 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 435.54 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[9-cyclohexyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117082553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).