benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate

C31H32FN9O3 — CID 86692683

IUPACbenzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESN#CCC(=O)N1CCC[C@@H](Nc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C31H32FN9O3/c32-23-8-9-27-34-18-25(41(27)19-23)30-36-26(35-24-7-4-12-40(20-24)29(42)10-11-33)17-28(37-30)38-13-15-39(16-14-38)31(43)44-21-22-5-2-1-3-6-22/h1-3,5-6,8-9,17-19,24H,4,7,10,12-16,20-21H2,(H,35,36,37)/t24-/m1/s1
InChIKeyGEMVHHBNKZISSG-XMMPIXPASA-N
MW597.66 g/mol
LogP3.71
Rot. Bonds7

About benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 86692683) has the molecular formula C31H32FN9O3 and a molecular weight of 597.66 g/mol. Its IUPAC name is benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID86692683
Molecular FormulaC31H32FN9O3
Molecular Weight597.66 g/mol
Exact Mass597.26
IUPAC Namebenzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESN#CCC(=O)N1CCC[C@@H](Nc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C31H32FN9O3/c32-23-8-9-27-34-18-25(41(27)19-23)30-36-26(35-24-7-4-12-40(20-24)29(42)10-11-33)17-28(37-30)38-13-15-39(16-14-38)31(43)44-21-22-5-2-1-3-6-22/h1-3,5-6,8-9,17-19,24H,4,7,10,12-16,20-21H2,(H,35,36,37)/t24-/m1/s1
InChIKeyGEMVHHBNKZISSG-XMMPIXPASA-N
XLogP3.71
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[2-(4-fluorophenyl)-3-(2-phenylmethoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylmethanamine
CID 44419899
benzyl 3-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867983
2-[1-(1-Benzyloxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 15550584
ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
[(1S)-1-(4-fluorophenyl)ethyl] N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]carbamate
CID 122485162
1-[3-[7-[2-Amino-6-(methoxymethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44546689
US9758538, Example 105
CID 124193950
12-(2-aminopyrimidin-5-yl)-N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-1,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-5-carboxamide
CID 137633048
12-(2-aminopyrimidin-5-yl)-N-[(4-fluorophenyl)methyl]-10-morpholin-4-yl-1,4,8,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-4-carboxamide
CID 137647204
(3,4-difluorophenyl)methyl N-[2-ethyl-6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]carbamate
CID 168273042
(3,4-difluorophenyl)methyl N-[2-ethyl-8-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]carbamate
CID 168294485
benzyl 3-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 70983629

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 86692683) is benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate is N#CCC(=O)N1CCC[C@@H](Nc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)nc(-c3cnc4ccc(F)cn34)n2)C1.
What is the InChIKey of benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is GEMVHHBNKZISSG-XMMPIXPASA-N. The full InChI is InChI=1S/C31H32FN9O3/c32-23-8-9-27-34-18-25(41(27)19-23)30-36-26(35-24-7-4-12-40(20-24)29(42)10-11-33)17-28(37-30)38-13-15-39(16-14-38)31(43)44-21-22-5-2-1-3-6-22/h1-3,5-6,8-9,17-19,24H,4,7,10,12-16,20-21H2,(H,35,36,37)/t24-/m1/s1.
What are the key properties of benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 597.66 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86692683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).