propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H30N8O4 — CID 59507583

IUPACpropan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@@H](Oc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C21H30N8O4/c1-13(2)32-21(30)29-5-3-4-14(12-29)33-17-10-16(15-11-24-19(23)27-18(15)22)25-20(26-17)28-6-8-31-9-7-28/h10-11,13-14H,3-9,12H2,1-2H3,(H4,22,23,24,27)/t14-/m1/s1
InChIKeyBBASSJRJRHZFDG-CQSZACIVSA-N
MW458.52 g/mol
LogP1.32
Rot. Bonds5

About propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59507583) has the molecular formula C21H30N8O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59507583
Molecular FormulaC21H30N8O4
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC Namepropan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC[C@@H](Oc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C21H30N8O4/c1-13(2)32-21(30)29-5-3-4-14(12-29)33-17-10-16(15-11-24-19(23)27-18(15)22)25-20(26-17)28-6-8-31-9-7-28/h10-11,13-14H,3-9,12H2,1-2H3,(H4,22,23,24,27)/t14-/m1/s1
InChIKeyBBASSJRJRHZFDG-CQSZACIVSA-N
XLogP1.32
TPSA154.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]-(4-fluorophenyl)methanone
CID 59507796
5-[6-[(3R)-1-methylsulfonylpiperidin-3-yl]oxy-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
CID 59508004
propan-2-yl N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]carbamate
CID 118638061
tert-butyl 3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 143514654
5-[6-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
CID 59507789
N-[3-[6-(6-amino-4-chloro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]-2-pyridinyl]methanesulfonamide;N-[6-(6-amino-2-fluoro-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]quinolin-3-amine;1-[2-[[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]ethanone;1-[6-(6-amino-3-pyridinyl)-2-morpholin-4-ylpyrimidin-4-yl]indazol-4-amine;propan-2-yl (3S)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 161150970
(2S)-N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-2-hydroxy-N-methylpropanamide
CID 118638278
4-chloro-5-[2-morpholin-4-yl-6-(oxan-4-yloxy)pyrimidin-4-yl]pyridin-2-amine
CID 59507455
1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-1,3,3-trimethylurea
CID 118637874
5-[6-(iodomethyl)-2-morpholin-4-ylpyrimidin-4-yl]pyrimidine-2,4-diamine
CID 89345233
tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 59507999
N-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxycyclobutyl]-2-hydroxy-N,3,3-trimethylbutanamide
CID 118637862

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59507583) is propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC[C@@H](Oc2cc(-c3cnc(N)nc3N)nc(N3CCOCC3)n2)C1.
What is the InChIKey of propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is BBASSJRJRHZFDG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H30N8O4/c1-13(2)32-21(30)29-5-3-4-14(12-29)33-17-10-16(15-11-24-19(23)27-18(15)22)25-20(26-17)28-6-8-31-9-7-28/h10-11,13-14H,3-9,12H2,1-2H3,(H4,22,23,24,27)/t14-/m1/s1.
What are the key properties of propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-3-[6-(2,4-diaminopyrimidin-5-yl)-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59507583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).