tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate

C29H33FN8O3 — CID 166634215

IUPACtert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C29H33FN8O3/c1-18(2)38-17-21(20-7-6-10-31-25(20)38)24-22(30)16-33-27(35-24)34-23-9-8-19(15-32-23)26(39)36-11-13-37(14-12-36)28(40)41-29(3,4)5/h6-10,15-18H,11-14H2,1-5H3,(H,32,33,34,35)
InChIKeyXBRIAAMJNJOJSE-UHFFFAOYSA-N
MW560.63 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 166634215) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID166634215
Molecular FormulaC29H33FN8O3
Molecular Weight560.63 g/mol
Exact Mass560.27
IUPAC Nametert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIInChI=1S/C29H33FN8O3/c1-18(2)38-17-21(20-7-6-10-31-25(20)38)24-22(30)16-33-27(35-24)34-23-9-8-19(15-32-23)26(39)36-11-13-37(14-12-36)28(40)41-29(3,4)5/h6-10,15-18H,11-14H2,1-5H3,(H,32,33,34,35)
InChIKeyXBRIAAMJNJOJSE-UHFFFAOYSA-N
XLogP5.04
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 166634215) is tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is CC(C)n1cc(-c2nc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21.
What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is XBRIAAMJNJOJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-18(2)38-17-21(20-7-6-10-31-25(20)38)24-22(30)16-33-27(35-24)34-23-9-8-19(15-32-23)26(39)36-11-13-37(14-12-36)28(40)41-29(3,4)5/h6-10,15-18H,11-14H2,1-5H3,(H,32,33,34,35).
What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-fluoro-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 166634215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).