5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine

C21H28N10O — CID 59333573

IUPAC5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCNCC4)n(CC4CC4)c3n2)cn1
InChIInChI=1S/C21H28N10O/c22-20-24-11-15(12-25-20)17-27-18(29-7-9-32-10-8-29)16-19(28-17)31(13-14-1-2-14)21(26-16)30-5-3-23-4-6-30/h11-12,14,23H,1-10,13H2,(H2,22,24,25)
InChIKeyLFGYZIILKDIEIV-UHFFFAOYSA-N
MW436.52 g/mol
LogP0.52
Rot. Bonds5

About 5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine

5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine (PubChem CID 59333573) has the molecular formula C21H28N10O and a molecular weight of 436.52 g/mol. Its IUPAC name is 5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
PubChem CID59333573
Molecular FormulaC21H28N10O
Molecular Weight436.52 g/mol
Exact Mass436.24
IUPAC Name5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCNCC4)n(CC4CC4)c3n2)cn1
InChIInChI=1S/C21H28N10O/c22-20-24-11-15(12-25-20)17-27-18(29-7-9-32-10-8-29)16-19(28-17)31(13-14-1-2-14)21(26-16)30-5-3-23-4-6-30/h11-12,14,23H,1-10,13H2,(H2,22,24,25)
InChIKeyLFGYZIILKDIEIV-UHFFFAOYSA-N
XLogP0.52
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 59333522
5-[9-(cyclopropylmethyl)-8-(3,5-dimethylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 66658511
1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone
CID 160986899
1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
CID 158904520
5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
CID 159806314
5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 158139585
tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 157281892
[2-amino-5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-4-yl]iodanium
CID 163486817
1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone
CID 45376102
5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid
CID 87093559
5-[8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-9-(2-methylpropyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 66658712
(2S)-1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]-2-hydroxypropan-1-one;(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;(2R)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazine-1-carbaldehyde;1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 158182945

Frequently Asked Questions

What is the IUPAC name of 5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine (CID 59333573) is 5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCNCC4)n(CC4CC4)c3n2)cn1.
What is the InChIKey of 5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine?
The InChIKey is LFGYZIILKDIEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N10O/c22-20-24-11-15(12-25-20)17-27-18(29-7-9-32-10-8-29)16-19(28-17)31(13-14-1-2-14)21(26-16)30-5-3-23-4-6-30/h11-12,14,23H,1-10,13H2,(H2,22,24,25).
What are the key properties of 5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine?
5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine has a molecular weight of 436.52 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).