(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one

C20H26N10O2 — CID 58285310

IUPAC(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C20H26N10O2/c1-12(21)18(31)29-3-2-14(10-29)30-11-25-16-15(13-8-23-19(22)24-9-13)26-20(27-17(16)30)28-4-6-32-7-5-28/h8-9,11-12,14H,2-7,10,21H2,1H3,(H2,22,23,24)/t12-,14?/m0/s1
InChIKeyAYQMNKRTTLBUBL-NBFOIZRFSA-N
MW438.50 g/mol
LogP-0.18
Rot. Bonds4

About (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one

(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 58285310) has the molecular formula C20H26N10O2 and a molecular weight of 438.50 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID58285310
Molecular FormulaC20H26N10O2
Molecular Weight438.50 g/mol
Exact Mass438.22
IUPAC Name(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C20H26N10O2/c1-12(21)18(31)29-3-2-14(10-29)30-11-25-16-15(13-8-23-19(22)24-9-13)26-20(27-17(16)30)28-4-6-32-7-5-28/h8-9,11-12,14H,2-7,10,21H2,1H3,(H2,22,23,24)/t12-,14?/m0/s1
InChIKeyAYQMNKRTTLBUBL-NBFOIZRFSA-N
XLogP-0.18
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 58285255
2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 58285342
tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
CID 25255762
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
5-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
CID 70224122
2-amino-1-[4-[4-(2-amino-1,3-thiazol-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 46206013
3-(6-hydrazinyl-2-morpholin-4-ylpurin-9-yl)-N,N-dimethylazetidine-1-carboxamide
CID 170775454
1-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]phenyl]ethanol
CID 67221249
methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
CID 46202466
[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol
CID 143924348
5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine
CID 58285250
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 (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one (CID 58285310) is (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.
What is the InChIKey of (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is AYQMNKRTTLBUBL-NBFOIZRFSA-N. The full InChI is InChI=1S/C20H26N10O2/c1-12(21)18(31)29-3-2-14(10-29)30-11-25-16-15(13-8-23-19(22)24-9-13)26-20(27-17(16)30)28-4-6-32-7-5-28/h8-9,11-12,14H,2-7,10,21H2,1H3,(H2,22,23,24)/t12-,14?/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one?
(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 438.50 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 58285310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).