tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

C22H27FN6O2 — CID 71519345

IUPACtert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCn1c(-c2ccc(F)cc2)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N)nc21
InChIInChI=1S/C22H27FN6O2/c1-22(2,3)31-21(30)29-11-9-28(10-12-29)19-16-13-17(14-5-7-15(23)8-6-14)27(4)18(16)25-20(24)26-19/h5-8,13H,9-12H2,1-4H3,(H2,24,25,26)
InChIKeyCDISRBXTYLOFIA-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 71519345) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID71519345
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Nametert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCn1c(-c2ccc(F)cc2)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N)nc21
InChIInChI=1S/C22H27FN6O2/c1-22(2,3)31-21(30)29-11-9-28(10-12-29)19-16-13-17(14-5-7-15(23)8-6-14)27(4)18(16)25-20(24)26-19/h5-8,13H,9-12H2,1-4H3,(H2,24,25,26)
InChIKeyCDISRBXTYLOFIA-UHFFFAOYSA-N
XLogP3.41
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 50941487
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CID 59406959
tert-butyl 4-[2-(4-fluorophenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 88563088
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
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CID 53396572
tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251848
tert-butyl N-[2-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 59647727
tert-butyl 4-[6-(4-fluorophenyl)-4-(1-methylpyrazol-3-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 168964916
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate
CID 58475478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 71519345) is tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cn1c(-c2ccc(F)cc2)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(N)nc21.
What is the InChIKey of tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is CDISRBXTYLOFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-22(2,3)31-21(30)29-11-9-28(10-12-29)19-16-13-17(14-5-7-15(23)8-6-14)27(4)18(16)25-20(24)26-19/h5-8,13H,9-12H2,1-4H3,(H2,24,25,26).
What are the key properties of tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 426.50 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-6-(4-fluorophenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71519345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).