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

C33H39FN8O4 — CID 86692682

IUPACbenzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C33H39FN8O4/c1-33(2,3)46-32(44)41-13-7-10-25(21-41)36-27-18-29(38-30(37-27)26-19-35-28-12-11-24(34)20-42(26)28)39-14-16-40(17-15-39)31(43)45-22-23-8-5-4-6-9-23/h4-6,8-9,11-12,18-20,25H,7,10,13-17,21-22H2,1-3H3,(H,36,37,38)/t25-/m1/s1
InChIKeyYDCYPYKJPAJQLU-RUZDIDTESA-N
MW630.73 g/mol
LogP5.20
Rot. Bonds6

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

benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 86692682) has the molecular formula C33H39FN8O4 and a molecular weight of 630.73 g/mol. Its IUPAC name is benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID86692682
Molecular FormulaC33H39FN8O4
Molecular Weight630.73 g/mol
Exact Mass630.31
IUPAC Namebenzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)nc(-c3cnc4ccc(F)cn34)n2)C1
InChIInChI=1S/C33H39FN8O4/c1-33(2,3)46-32(44)41-13-7-10-25(21-41)36-27-18-29(38-30(37-27)26-19-35-28-12-11-24(34)20-42(26)28)39-14-16-40(17-15-39)31(43)45-22-23-8-5-4-6-9-23/h4-6,8-9,11-12,18-20,25H,7,10,13-17,21-22H2,1-3H3,(H,36,37,38)/t25-/m1/s1
InChIKeyYDCYPYKJPAJQLU-RUZDIDTESA-N
XLogP5.20
TPSA117.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]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
[4-(trifluoromethyl)phenyl]methyl N-[2-ethyl-8-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]imidazo[1,2-a]pyridin-3-yl]carbamate
CID 168288873
(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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 86692682) is benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)nc(-c3cnc4ccc(F)cn34)n2)C1.
What is the InChIKey of benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is YDCYPYKJPAJQLU-RUZDIDTESA-N. The full InChI is InChI=1S/C33H39FN8O4/c1-33(2,3)46-32(44)41-13-7-10-25(21-41)36-27-18-29(38-30(37-27)26-19-35-28-12-11-24(34)20-42(26)28)39-14-16-40(17-15-39)31(43)45-22-23-8-5-4-6-9-23/h4-6,8-9,11-12,18-20,25H,7,10,13-17,21-22H2,1-3H3,(H,36,37,38)/t25-/m1/s1.
What are the key properties of benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 630.73 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 86692682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).