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

C19H25F3N4O2 — CID 86267273

IUPACtert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
SMILESCc1ncnc2c1c(C(F)(F)F)cn2CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25F3N4O2/c1-12-15-14(19(20,21)22)10-26(16(15)24-11-23-12)9-13-5-7-25(8-6-13)17(27)28-18(2,3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyDQDJDLSCTDFQSU-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.41
Rot. Bonds2

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

tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 86267273) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
PubChem CID86267273
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Nametert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
SMILESCc1ncnc2c1c(C(F)(F)F)cn2CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H25F3N4O2/c1-12-15-14(19(20,21)22)10-26(16(15)24-11-23-12)9-13-5-7-25(8-6-13)17(27)28-18(2,3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyDQDJDLSCTDFQSU-UHFFFAOYSA-N
XLogP4.41
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
4-bromo-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine;tert-butyl 4-[(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate;4-chloro-5-methyl-7-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;4-chloro-5-methyl-7-(piperidin-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 159923405
tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate
CID 171417165
tert-butyl 4-[(2,6-dichloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 58285323
tert-butyl 4-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 178111899
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl 4-[[(6-chloro-5-methylpyrimidin-4-yl)-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 87308644
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 165142189
tert-butyl 4-[(3-methylpyrazin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71634237
tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 170747040
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (CID 86267273) is tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is Cc1ncnc2c1c(C(F)(F)F)cn2CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
The InChIKey is DQDJDLSCTDFQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-12-15-14(19(20,21)22)10-26(16(15)24-11-23-12)9-13-5-7-25(8-6-13)17(27)28-18(2,3)4/h10-11,13H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-methyl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86267273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).