tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C21H27ClN6O3S — CID 87210983

IUPACtert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(Cc3nc4c(N5CCOCC5)nc(Cl)nc4s3)CC2C1
InChIInChI=1S/C21H27ClN6O3S/c1-21(2,3)31-20(29)28-10-13-8-26(9-14(13)11-28)12-15-23-16-17(27-4-6-30-7-5-27)24-19(22)25-18(16)32-15/h8,14H,4-7,9-12H2,1-3H3
InChIKeyIEIVHWNHSNXZOI-UHFFFAOYSA-N
MW479.01 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 87210983) has the molecular formula C21H27ClN6O3S and a molecular weight of 479.01 g/mol. Its IUPAC name is tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID87210983
Molecular FormulaC21H27ClN6O3S
Molecular Weight479.01 g/mol
Exact Mass478.16
IUPAC Nametert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CN(Cc3nc4c(N5CCOCC5)nc(Cl)nc4s3)CC2C1
InChIInChI=1S/C21H27ClN6O3S/c1-21(2,3)31-20(29)28-10-13-8-26(9-14(13)11-28)12-15-23-16-17(27-4-6-30-7-5-27)24-19(22)25-18(16)32-15/h8,14H,4-7,9-12H2,1-3H3
InChIKeyIEIVHWNHSNXZOI-UHFFFAOYSA-N
XLogP3.14
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.01
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
CID 57494058
tert-butyl 2-chloro-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239183
tert-butyl 3-[(5-amino-2-chloro-6-morpholin-4-ylpyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 86632672
4-(2,5-dichloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)morpholine
CID 25255100
tert-butyl 2-[(5-chloro-7-morpholin-4-yl-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 87301563
tert-butyl (3R)-3-[(2-chloro-5-fluoro-6-morpholin-4-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 90409880
4-(5-chloro-2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)morpholine
CID 58234939
tert-butyl 5-(6-chloro-3-pyridinyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 87177247
tert-butyl 3-(2-chloro-9-methyl-6-morpholin-4-ylpurin-8-yl)-3-hydroxypiperidine-1-carboxylate
CID 59605825
tert-butyl 7-chloro-8-morpholin-4-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
CID 67279788
tert-butyl 5-[[6-(1,3-benzothiazol-2-yloxy)-1H-indol-3-yl]methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 68773931
tert-butyl 5-(6-chloro-1-methyl-4-morpholin-4-ylimidazo[4,5-c]pyridin-2-yl)-3,3-difluoropiperidine-1-carboxylate
CID 163273422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 87210983) is tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2=CN(Cc3nc4c(N5CCOCC5)nc(Cl)nc4s3)CC2C1.
What is the InChIKey of tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is IEIVHWNHSNXZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O3S/c1-21(2,3)31-20(29)28-10-13-8-26(9-14(13)11-28)12-15-23-16-17(27-4-6-30-7-5-27)24-19(22)25-18(16)32-15/h8,14H,4-7,9-12H2,1-3H3.
What are the key properties of tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 479.01 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(5-chloro-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)methyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 87210983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).