[4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate

C25H35FN8O3 — CID 69159528

IUPAC[4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate
SMILESCCN(CC1CCN(OC(=O)OC(C)C)CC1)c1cc(Nc2cc(NCCN)c(C#N)cc2F)ncn1
InChIInChI=1S/C25H35FN8O3/c1-4-33(15-18-5-9-34(10-6-18)37-25(35)36-17(2)3)24-13-23(30-16-31-24)32-22-12-21(29-8-7-27)19(14-28)11-20(22)26/h11-13,16-18,29H,4-10,15,27H2,1-3H3,(H,30,31,32)
InChIKeyOUITVHFLDUUCMZ-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.62
Rot. Bonds11

About [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate

[4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate (PubChem CID 69159528) has the molecular formula C25H35FN8O3 and a molecular weight of 514.61 g/mol. Its IUPAC name is [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate
PubChem CID69159528
Molecular FormulaC25H35FN8O3
Molecular Weight514.61 g/mol
Exact Mass514.28
IUPAC Name[4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate
SMILESCCN(CC1CCN(OC(=O)OC(C)C)CC1)c1cc(Nc2cc(NCCN)c(C#N)cc2F)ncn1
InChIInChI=1S/C25H35FN8O3/c1-4-33(15-18-5-9-34(10-6-18)37-25(35)36-17(2)3)24-13-23(30-16-31-24)32-22-12-21(29-8-7-27)19(14-28)11-20(22)26/h11-13,16-18,29H,4-10,15,27H2,1-3H3,(H,30,31,32)
InChIKeyOUITVHFLDUUCMZ-UHFFFAOYSA-N
XLogP3.62
TPSA141.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate with MolForge

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Launch Full Analysis

Related Compounds

4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile
CID 68981951
[4-[[[6-(4-carbamimidoyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidin-1-yl] 2-methylpropyl carbonate
CID 69161935
tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate
CID 11677002
propan-2-yl 4-[[1-[6-(4-cyano-2,5-difluoroanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
CID 174586192
4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid
CID 141150179
[4-[6-(2,5-difluoroanilino)pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 69159661
[4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68533845
2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11670315
[4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534036
[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534067
tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69159690
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916

Frequently Asked Questions

What is the IUPAC name of [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate (CID 69159528) is [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate is CCN(CC1CCN(OC(=O)OC(C)C)CC1)c1cc(Nc2cc(NCCN)c(C#N)cc2F)ncn1.
What is the InChIKey of [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate?
The InChIKey is OUITVHFLDUUCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN8O3/c1-4-33(15-18-5-9-34(10-6-18)37-25(35)36-17(2)3)24-13-23(30-16-31-24)32-22-12-21(29-8-7-27)19(14-28)11-20(22)26/h11-13,16-18,29H,4-10,15,27H2,1-3H3,(H,30,31,32).
What are the key properties of [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate?
[4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate has a molecular weight of 514.61 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[6-[5-(2-aminoethylamino)-4-cyano-2-fluoroanilino]pyrimidin-4-yl]-ethylamino]methyl]piperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 69159528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).