tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C19H26F3N5O2 — CID 175580598

IUPACtert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1[nH]c2ncnc(N3CC(C)N(C(=O)OC(C)(C)C)CC3C)c2c1C(F)(F)F
InChIInChI=1S/C19H26F3N5O2/c1-10-8-27(17(28)29-18(4,5)6)11(2)7-26(10)16-13-14(19(20,21)22)12(3)25-15(13)23-9-24-16/h9-11H,7-8H2,1-6H3,(H,23,24,25)
InChIKeyNVUGQINFEOWWAN-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.12
Rot. Bonds1

About tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175580598) has the molecular formula C19H26F3N5O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID175580598
Molecular FormulaC19H26F3N5O2
Molecular Weight413.44 g/mol
Exact Mass413.20
IUPAC Nametert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1[nH]c2ncnc(N3CC(C)N(C(=O)OC(C)(C)C)CC3C)c2c1C(F)(F)F
InChIInChI=1S/C19H26F3N5O2/c1-10-8-27(17(28)29-18(4,5)6)11(2)7-26(10)16-13-14(19(20,21)22)12(3)25-15(13)23-9-24-16/h9-11H,7-8H2,1-6H3,(H,23,24,25)
InChIKeyNVUGQINFEOWWAN-UHFFFAOYSA-N
XLogP4.12
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580523
tert-butyl 4-(5-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 175580560
tert-butyl 2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580617
tert-butyl (2S)-2,5-dimethyl-4-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 175580619
tert-butyl 2,5-dimethyl-4-(3-methyl-1H-pyrrolo[3,2-c]pyridin-4-yl)piperazine-1-carboxylate
CID 175580862
tert-butyl (2R,5S)-4-[8-chloro-5-[4-(trifluoromethyl)-3-pyridinyl]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 177369103
tert-butyl 4-[7-(4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580301
tert-butyl 4-[7-(6-bromo-4-cyano-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580505
tert-butyl (2S)-4-[7-(4-iodo-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580473
tert-butyl (2S,5S)-4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 135387432
tert-butyl (2S)-4-[7-(3-fluorophenyl)-5-methylpyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580274
tert-butyl 4-[7-(3,5-difluorophenyl)-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 175580270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175580598) is tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1[nH]c2ncnc(N3CC(C)N(C(=O)OC(C)(C)C)CC3C)c2c1C(F)(F)F.
What is the InChIKey of tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is NVUGQINFEOWWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O2/c1-10-8-27(17(28)29-18(4,5)6)11(2)7-26(10)16-13-14(19(20,21)22)12(3)25-15(13)23-9-24-16/h9-11H,7-8H2,1-6H3,(H,23,24,25).
What are the key properties of tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 413.44 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-dimethyl-4-[6-methyl-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175580598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).