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

C29H32F2N8O3 — CID 166634073

IUPACtert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-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)c2cc(F)cnc21
InChIInChI=1S/C29H32F2N8O3/c1-17(2)39-16-21(20-12-19(30)14-33-25(20)39)24-22(31)15-34-27(36-24)35-23-7-6-18(13-32-23)26(40)37-8-10-38(11-9-37)28(41)42-29(3,4)5/h6-7,12-17H,8-11H2,1-5H3,(H,32,34,35,36)
InChIKeyACRARLRPFDXNGU-UHFFFAOYSA-N
MW578.62 g/mol
LogP5.18
Rot. Bonds5

About tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-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-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 166634073) has the molecular formula C29H32F2N8O3 and a molecular weight of 578.62 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-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-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID166634073
Molecular FormulaC29H32F2N8O3
Molecular Weight578.62 g/mol
Exact Mass578.26
IUPAC Nametert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-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)c2cc(F)cnc21
InChIInChI=1S/C29H32F2N8O3/c1-17(2)39-16-21(20-12-19(30)14-33-25(20)39)24-22(31)15-34-27(36-24)35-23-7-6-18(13-32-23)26(40)37-8-10-38(11-9-37)28(41)42-29(3,4)5/h6-7,12-17H,8-11H2,1-5H3,(H,32,34,35,36)
InChIKeyACRARLRPFDXNGU-UHFFFAOYSA-N
XLogP5.18
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-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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Related Compounds

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CID 56834890
N-{4-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-2-Yl}-N'-(2,4-Difluorophenyl)urea
CID 68904737
Jqez5
CID 121322599
7-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
CID 70116605
Spiro[cyclohexane-1,9'(6'H)-pyrazino[1',2':1,5]pyrrolo[2,3-d]pyrimidin]-6'-one, 7',8'-dihydro-2'-[[5-(1-piperazinyl)-2-pyridinyl]amino]-
CID 89798202
[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl](6-{[2-(Pyridin-3-Yl)ethyl]amino}pyrazin-2-Yl)methanone
CID 53488414
Pyrrolo[2,3-d]pyrimidine derivative 9
CID 44818950
Pyrrolo[2,3-d]pyrimidine derivative 10
CID 53378895
Methyl 4-[[4-[[(2-propan-2-ylimidazo[1,2-a]pyridine-8-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 145967487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-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-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate (CID 166634073) is tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-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-(5-fluoro-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-(5-fluoro-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)c2cc(F)cnc21.
What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is ACRARLRPFDXNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O3/c1-17(2)39-16-21(20-12-19(30)14-33-25(20)39)24-22(31)15-34-27(36-24)35-23-7-6-18(13-32-23)26(40)37-8-10-38(11-9-37)28(41)42-29(3,4)5/h6-7,12-17H,8-11H2,1-5H3,(H,32,34,35,36).
What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-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-(5-fluoro-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 578.62 g/mol, XLogP of 5.18, 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-(5-fluoro-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 166634073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).