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

C23H29FN6O2 — CID 11704851

IUPACtert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(C#N)cc2F)ncn1
InChIInChI=1S/C23H29FN6O2/c1-23(2,3)32-22(31)30-9-7-16(8-10-30)14-29(4)21-12-20(26-15-27-21)28-19-6-5-17(13-25)11-18(19)24/h5-6,11-12,15-16H,7-10,14H2,1-4H3,(H,26,27,28)
InChIKeyUIUBRIAKSKVFOA-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.31
Rot. Bonds5

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 11704851) 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 CID11704851
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
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(C#N)cc2F)ncn1
InChIInChI=1S/C23H29FN6O2/c1-23(2,3)32-22(31)30-9-7-16(8-10-30)14-29(4)21-12-20(26-15-27-21)28-19-6-5-17(13-25)11-18(19)24/h5-6,11-12,15-16H,7-10,14H2,1-4H3,(H,26,27,28)
InChIKeyUIUBRIAKSKVFOA-UHFFFAOYSA-N
XLogP4.31
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
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

4-(4-cyano-2-pyridinyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 132261411
4-(4-cyanopyrimidin-2-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 139532140
Tert-butyl 4-[2-[[(4-fluorophenyl)-[2-(propan-2-ylamino)pyrimidin-4-yl]carbamoyl]amino]ethyl]piperazine-1-carboxylate
CID 44413065
N-(4-ethylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809800
N-(4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892428
tert-butyl (1R,5R)-3-[[6-(4-cyano-2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 134131905
1-(4-Cyanophenyl)-3-[3-[4-(diethylamino)pyrimidin-2-yl]phenyl]urea
CID 137647398
1-(4-Cyanophenyl)-3-[3-[4-(dimethylamino)pyrimidin-2-yl]phenyl]urea
CID 137648033
1-(4-Cyanophenyl)-3-[3-(4-piperidin-1-ylpyrimidin-2-yl)phenyl]urea
CID 137657413
1-(4-Cyanophenyl)-3-[3-[4-[ethyl(methyl)amino]pyrimidin-2-yl]phenyl]urea
CID 137661796
tert-butyl (1S,5R)-3-[[4-(4-cyano-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-8-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 145982637
tert-butyl (1S,4S,5S)-5-[[4-(4-cyano-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-8-yl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 145986139

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 11704851) 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 CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(C#N)cc2F)ncn1.
What is the InChIKey of tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is UIUBRIAKSKVFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O2/c1-23(2,3)32-22(31)30-9-7-16(8-10-30)14-29(4)21-12-20(26-15-27-21)28-19-6-5-17(13-25)11-18(19)24/h5-6,11-12,15-16H,7-10,14H2,1-4H3,(H,26,27,28).
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 4.31, 5 rotatable bonds, 1 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 11704851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).