5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine

C36H42N14O2 — CID 70271202

IUPAC5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine
SMILESCCC(Nc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCCC2)cn1)n1cnc2c(-c3ccc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C36H42N14O2/c1-2-28(50-22-41-32-29(23-7-9-26(37)38-19-23)43-36(46-34(32)50)48-13-17-52-18-14-48)42-27-10-8-24(20-39-27)30-31-33(49(21-40-31)25-5-3-4-6-25)45-35(44-30)47-11-15-51-16-12-47/h7-10,19-22,25,28H,2-6,11-18H2,1H3,(H2,37,38)(H,39,42)
InChIKeyDHTSFKCLDKEMPL-UHFFFAOYSA-N
MW702.83 g/mol
LogP4.48
Rot. Bonds9

About 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine

5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine (PubChem CID 70271202) has the molecular formula C36H42N14O2 and a molecular weight of 702.83 g/mol. Its IUPAC name is 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine
PubChem CID70271202
Molecular FormulaC36H42N14O2
Molecular Weight702.83 g/mol
Exact Mass702.36
IUPAC Name5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine
SMILESCCC(Nc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCCC2)cn1)n1cnc2c(-c3ccc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C36H42N14O2/c1-2-28(50-22-41-32-29(23-7-9-26(37)38-19-23)43-36(46-34(32)50)48-13-17-52-18-14-48)42-27-10-8-24(20-39-27)30-31-33(49(21-40-31)25-5-3-4-6-25)45-35(44-30)47-11-15-51-16-12-47/h7-10,19-22,25,28H,2-6,11-18H2,1H3,(H2,37,38)(H,39,42)
InChIKeyDHTSFKCLDKEMPL-UHFFFAOYSA-N
XLogP4.48
TPSA175.97 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

9-butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine
CID 158100431
5-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
CID 70224122
2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 58285342
5-[9-(1-methylsulfonylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
CID 160686804
tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
CID 25255762
(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
CID 58285310
6-(2-aminopyrimidin-5-yl)-9-butan-2-yl-2-morpholin-4-yl-N-propan-2-ylpurin-8-amine
CID 46937823
5-(9-cyclobutyl-2-morpholin-4-ylpurin-6-yl)pyrazin-2-amine;5-[9-(2,3-dihydro-1H-inden-1-yl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine;methane;5-[9-(2-methylcyclohexyl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine
CID 159421682
5-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]pyrazin-2-amine
CID 44600460
4-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-5-amine
CID 59507841
9-[(2R)-butan-2-yl]-2-morpholin-4-ylpurin-6-amine
CID 69098224
[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 58285255

Frequently Asked Questions

What is the IUPAC name of 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine?
The IUPAC name of 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine (CID 70271202) is 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine.
What is the SMILES notation for 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine?
The canonical SMILES for 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine is CCC(Nc1ccc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCCC2)cn1)n1cnc2c(-c3ccc(N)nc3)nc(N3CCOCC3)nc21.
What is the InChIKey of 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine?
The InChIKey is DHTSFKCLDKEMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N14O2/c1-2-28(50-22-41-32-29(23-7-9-26(37)38-19-23)43-36(46-34(32)50)48-13-17-52-18-14-48)42-27-10-8-24(20-39-27)30-31-33(49(21-40-31)25-5-3-4-6-25)45-35(44-30)47-11-15-51-16-12-47/h7-10,19-22,25,28H,2-6,11-18H2,1H3,(H2,37,38)(H,39,42).
What are the key properties of 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine?
5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine has a molecular weight of 702.83 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[1-[[5-(9-cyclopentyl-2-morpholin-4-ylpurin-6-yl)-2-pyridinyl]amino]propyl]-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine is sourced from PubChem (CID 70271202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).