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

C23H32N8O3 — CID 123212695

IUPACtert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
SMILESCC1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(C(=O)OC(C)(C)C)C1)CC2
InChIInChI=1S/C23H32N8O3/c1-14-13-33-8-7-30(14)21-27-18(15-9-25-20(24)26-10-15)17-5-6-31(19(17)28-21)16-11-29(12-16)22(32)34-23(2,3)4/h9-10,14,16H,5-8,11-13H2,1-4H3,(H2,24,25,26)
InChIKeyOBTBCGBSUPONBH-UHFFFAOYSA-N
MW468.56 g/mol
LogP1.72
Rot. Bonds3

About 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

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 (PubChem CID 123212695) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
PubChem CID123212695
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Nametert-butyl 3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-carboxylate
SMILESCC1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(C(=O)OC(C)(C)C)C1)CC2
InChIInChI=1S/C23H32N8O3/c1-14-13-33-8-7-30(14)21-27-18(15-9-25-20(24)26-10-15)17-5-6-31(19(17)28-21)16-11-29(12-16)22(32)34-23(2,3)4/h9-10,14,16H,5-8,11-13H2,1-4H3,(H2,24,25,26)
InChIKeyOBTBCGBSUPONBH-UHFFFAOYSA-N
XLogP1.72
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl N-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]-N-methylcarbamate
CID 123133321
3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidine-1-sulfonamide
CID 118444316
1-[3-[3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]sulfonylazetidin-1-yl]ethanone
CID 123521365
3-[4-(2-aminopyrimidin-5-yl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-sulfonamide
CID 123776729
5-[7-[(3R)-1-dimethylphosphorylpyrrolidin-3-yl]-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444365
5-[7-(3,3-difluorocyclopentyl)-2-(3-methylmorpholin-4-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 123252555
[(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
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
CID 118446990
1-[3-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118436091
(1S,5R)-1-[4-(2-aminopyrimidin-5-yl)-2-[(3S)-3-methylmorpholin-4-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 118436312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CN(C(=O)OC(C)(C)C)C1)CC2.
What is the InChIKey of 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?
The InChIKey is OBTBCGBSUPONBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-14-13-33-8-7-30(14)21-27-18(15-9-25-20(24)26-10-15)17-5-6-31(19(17)28-21)16-11-29(12-16)22(32)34-23(2,3)4/h9-10,14,16H,5-8,11-13H2,1-4H3,(H2,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 468.56 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123212695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).