tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C28H29F2N5O2 — CID 67959987

IUPACtert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccnc(-c3c[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIInChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)35-13-5-6-18(16-35)33-24-11-12-31-26(34-24)20-15-32-23-10-9-17(14-19(20)23)25-21(29)7-4-8-22(25)30/h4,7-12,14-15,18,32H,5-6,13,16H2,1-3H3,(H,31,33,34)
InChIKeyITBIDLFAUVTSDD-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.38
Rot. Bonds4

About tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 67959987) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID67959987
Molecular FormulaC28H29F2N5O2
Molecular Weight505.57 g/mol
Exact Mass505.23
IUPAC Nametert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccnc(-c3c[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIInChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)35-13-5-6-18(16-35)33-24-11-12-31-26(34-24)20-15-32-23-10-9-17(14-19(20)23)25-21(29)7-4-8-22(25)30/h4,7-12,14-15,18,32H,5-6,13,16H2,1-3H3,(H,31,33,34)
InChIKeyITBIDLFAUVTSDD-UHFFFAOYSA-N
XLogP6.38
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 67959987) is tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ccnc(-c3c[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)C1.
What is the InChIKey of tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ITBIDLFAUVTSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)35-13-5-6-18(16-35)33-24-11-12-31-26(34-24)20-15-32-23-10-9-17(14-19(20)23)25-21(29)7-4-8-22(25)30/h4,7-12,14-15,18,32H,5-6,13,16H2,1-3H3,(H,31,33,34).
What are the key properties of tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67959987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).