tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate

C23H31N9O3 — CID 25255762

IUPACtert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C23H31N9O3/c1-23(2,3)35-22(33)31-6-4-16(5-7-31)32-14-27-18-17(15-12-25-20(24)26-13-15)28-21(29-19(18)32)30-8-10-34-11-9-30/h12-14,16H,4-11H2,1-3H3,(H2,24,25,26)
InChIKeyGQCKVUMZGZXXBR-UHFFFAOYSA-N
MW481.56 g/mol
LogP2.27
Rot. Bonds3

About tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate

tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate (PubChem CID 25255762) has the molecular formula C23H31N9O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
PubChem CID25255762
Molecular FormulaC23H31N9O3
Molecular Weight481.56 g/mol
Exact Mass481.25
IUPAC Nametert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C23H31N9O3/c1-23(2,3)35-22(33)31-6-4-16(5-7-31)32-14-27-18-17(15-12-25-20(24)26-13-15)28-21(29-19(18)32)30-8-10-34-11-9-30/h12-14,16H,4-11H2,1-3H3,(H2,24,25,26)
InChIKeyGQCKVUMZGZXXBR-UHFFFAOYSA-N
XLogP2.27
TPSA137.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 58285342
(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
CID 58285310
[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 58285255
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-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carboxylate
CID 171478111
tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 163967787
tert-butyl 4-(2-aminopurin-9-yl)piperidine-1-carboxylate
CID 11381565
5-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
CID 70224122
benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 58514323
tert-butyl 2-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carbonyl]azetidine-1-carboxylate
CID 118436470
tert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 123605255
5-[8-methyl-2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-amine
CID 25256167

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate (CID 25255762) is tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
The InChIKey is GQCKVUMZGZXXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O3/c1-23(2,3)35-22(33)31-6-4-16(5-7-31)32-14-27-18-17(15-12-25-20(24)26-13-15)28-21(29-19(18)32)30-8-10-34-11-9-30/h12-14,16H,4-11H2,1-3H3,(H2,24,25,26).
What are the key properties of tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25255762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).