tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C18H24F3N5O3S — CID 157023390

IUPACtert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C18H24F3N5O3S/c1-17(2,3)29-16(28)25-7-5-24(6-8-25)13-11-9-26(14(27)18(19,20)21)10-12(11)22-15(23-13)30-4/h5-10H2,1-4H3
InChIKeyMDTLTUHKFJDQQL-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 157023390) has the molecular formula C18H24F3N5O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID157023390
Molecular FormulaC18H24F3N5O3S
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Nametert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C18H24F3N5O3S/c1-17(2,3)29-16(28)25-7-5-24(6-8-25)13-11-9-26(14(27)18(19,20)21)10-12(11)22-15(23-13)30-4/h5-10H2,1-4H3
InChIKeyMDTLTUHKFJDQQL-UHFFFAOYSA-N
XLogP2.66
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 157023382
Tert-butyl 4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023383
tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023393
tert-butyl (2S)-2-(cyanomethyl)-4-[2-methylsulfinyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 157023504
Tert-butyl 4-(7,7-difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 169972836
Tert-butyl 4-fluoro-4-[4-(fluoroamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]piperidine-1-carboxylate
CID 174329564
Tert-butyl 4-[6-(difluoromethyl)-2-(methylsulfanyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 155941355
Tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 156843669
(2,2-Difluorocyclopropyl)-[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 177804462
tert-butyl 4-amino-2-(trifluoromethyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 178201014
2-Chloro-4-dimethylamino-5,7-dihydro-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid tert-butyl ester
CID 59493807
Tert-butyl 4-(5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 67457495

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 157023390) is tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)CC3)n1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is MDTLTUHKFJDQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O3S/c1-17(2,3)29-16(28)25-7-5-24(6-8-25)13-11-9-26(14(27)18(19,20)21)10-12(11)22-15(23-13)30-4/h5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 447.48 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 157023390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).