[(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate

C21H28N8O4 — CID 118444371

IUPAC[(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
SMILESC[C@@H](O)COC(=O)N1CC(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C21H28N8O4/c1-13(30)12-33-21(31)28-10-15(11-28)29-3-2-16-17(14-8-23-19(22)24-9-14)25-20(26-18(16)29)27-4-6-32-7-5-27/h8-9,13,15,30H,2-7,10-12H2,1H3,(H2,22,23,24)/t13-/m1/s1
InChIKeyKJQQDPQFFMBWSM-CYBMUJFWSA-N
MW456.51 g/mol
LogP-0.08
Rot. Bonds5

About [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate

[(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate (PubChem CID 118444371) has the molecular formula C21H28N8O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
PubChem CID118444371
Molecular FormulaC21H28N8O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name[(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
SMILESC[C@@H](O)COC(=O)N1CC(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C21H28N8O4/c1-13(30)12-33-21(31)28-10-15(11-28)29-3-2-16-17(14-8-23-19(22)24-9-14)25-20(26-18(16)29)27-4-6-32-7-5-27/h8-9,13,15,30H,2-7,10-12H2,1H3,(H2,22,23,24)/t13-/m1/s1
InChIKeyKJQQDPQFFMBWSM-CYBMUJFWSA-N
XLogP-0.08
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

5-[7-(1-methylsulfonylazetidin-3-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444261
tert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
CID 123212695
5-[7-[(3S)-1-ethylsulfonylpiperidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 158462625
1-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]ethanone
CID 59244458
5-(2-morpholin-4-yl-7-propan-2-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine
CID 118444322
4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 67385184
(4S)-4-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]piperidin-2-one
CID 118444263
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
(1S,4S,5S)-5-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylic acid
CID 118436425
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpiperidine-1-sulfonamide
CID 118447092
tert-butyl 3-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidine-1-carboxylate
CID 118444391
1-[(3R)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]ethanone
CID 118436386

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate?
The IUPAC name of [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate (CID 118444371) is [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate.
What is the SMILES notation for [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate?
The canonical SMILES for [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate is C[C@@H](O)COC(=O)N1CC(N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.
What is the InChIKey of [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate?
The InChIKey is KJQQDPQFFMBWSM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H28N8O4/c1-13(30)12-33-21(31)28-10-15(11-28)29-3-2-16-17(14-8-23-19(22)24-9-14)25-20(26-18(16)29)27-4-6-32-7-5-27/h8-9,13,15,30H,2-7,10-12H2,1H3,(H2,22,23,24)/t13-/m1/s1.
What are the key properties of [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate?
[(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate has a molecular weight of 456.51 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxypropyl] 3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate is sourced from PubChem (CID 118444371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).