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

C25H36N8O3 — CID 123133321

IUPACtert-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
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CC(N(C)C(=O)OC(C)(C)C)C1)CC2
InChIInChI=1S/C25H36N8O3/c1-15-14-35-9-8-32(15)23-29-20(16-12-27-22(26)28-13-16)19-6-7-33(21(19)30-23)18-10-17(11-18)31(5)24(34)36-25(2,3)4/h12-13,15,17-18H,6-11,14H2,1-5H3,(H2,26,27,28)/t15-,17?,18?/m0/s1
InChIKeyPMZFDWGHIZGCOG-ZLPCBKJTSA-N
MW496.62 g/mol
LogP2.50
Rot. Bonds4

About 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

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 (PubChem CID 123133321) has the molecular formula C25H36N8O3 and a molecular weight of 496.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123133321
Molecular FormulaC25H36N8O3
Molecular Weight496.62 g/mol
Exact Mass496.29
IUPAC Nametert-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
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CC(N(C)C(=O)OC(C)(C)C)C1)CC2
InChIInChI=1S/C25H36N8O3/c1-15-14-35-9-8-32(15)23-29-20(16-12-27-22(26)28-13-16)19-6-7-33(21(19)30-23)18-10-17(11-18)31(5)24(34)36-25(2,3)4/h12-13,15,17-18H,6-11,14H2,1-5H3,(H2,26,27,28)/t15-,17?,18?/m0/s1
InChIKeyPMZFDWGHIZGCOG-ZLPCBKJTSA-N
XLogP2.50
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

Izorlisib
CID 49784945
tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate
CID 118436056
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide
CID 118444235
2-amino-1-[(3S)-3-{4-(2-aminopyrimidin-5-yl)-2[(3S)-3-methylmorpholin-4-yl]-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118436034
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118436155
2-amino-1-{(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl}-2-methylpropan-1-one
CID 118436351
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
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 118436453
5-[7-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 118444218
methyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 118444228
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-carboxamide
CID 118444231
(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,3-dimethylpyrrolidine-1-sulfonamide
CID 118444359

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N(C1CC(N(C)C(=O)OC(C)(C)C)C1)CC2.
What is the InChIKey of 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?
The InChIKey is PMZFDWGHIZGCOG-ZLPCBKJTSA-N. The full InChI is InChI=1S/C25H36N8O3/c1-15-14-35-9-8-32(15)23-29-20(16-12-27-22(26)28-13-16)19-6-7-33(21(19)30-23)18-10-17(11-18)31(5)24(34)36-25(2,3)4/h12-13,15,17-18H,6-11,14H2,1-5H3,(H2,26,27,28)/t15-,17?,18?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.62 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123133321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).