tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate

C23H29FN6O2 — CID 142780571

IUPACtert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2cc(Nc3ccc(C#N)cc3F)ncn2)CC1
InChIInChI=1S/C23H29FN6O2/c1-23(2,3)32-22(31)30-8-6-16(7-9-30)13-26-14-18-11-21(28-15-27-18)29-20-5-4-17(12-25)10-19(20)24/h4-5,10-11,15-16,26H,6-9,13-14H2,1-3H3,(H,27,28,29)
InChIKeyGVNFQEOYLBMSPB-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.97
Rot. Bonds6

About tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 142780571) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID142780571
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCc2cc(Nc3ccc(C#N)cc3F)ncn2)CC1
InChIInChI=1S/C23H29FN6O2/c1-23(2,3)32-22(31)30-8-6-16(7-9-30)13-26-14-18-11-21(28-15-27-18)29-20-5-4-17(12-25)10-19(20)24/h4-5,10-11,15-16,26H,6-9,13-14H2,1-3H3,(H,27,28,29)
InChIKeyGVNFQEOYLBMSPB-UHFFFAOYSA-N
XLogP3.97
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780522
tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
CID 142780578
cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780559
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 143155695
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate
CID 11677002
tert-butyl 4-[[[5-amino-2-[(5-cyanopyrazin-2-yl)amino]-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 59613544
propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
CID 174586192
tert-butyl 4-[[6-(cyclopropylmethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 126849561
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate (CID 142780571) is tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCc2cc(Nc3ccc(C#N)cc3F)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is GVNFQEOYLBMSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-23(2,3)32-22(31)30-8-6-16(7-9-30)13-26-14-18-11-21(28-15-27-18)29-20-5-4-17(12-25)10-19(20)24/h4-5,10-11,15-16,26H,6-9,13-14H2,1-3H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142780571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).