tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate

C38H51FN8O3 — CID 90102448

IUPACtert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate
SMILESCC1CN(c2ncccn2)CCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C38H51FN8O3/c1-26-20-44(35-40-13-8-14-41-35)16-15-43(26)22-31-23-46(36(49)50-37(3,4)5)27(2)21-45(31)24-33(48)47-25-38(6,7)34-32(47)18-29(19-42-34)17-28-9-11-30(39)12-10-28/h8-14,18-19,26-27,31H,15-17,20-25H2,1-7H3/t26?,27-,31+/m1/s1
InChIKeyCWARHAGQLBTXIT-RWMGSQQMSA-N
MW686.88 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 90102448) has the molecular formula C38H51FN8O3 and a molecular weight of 686.88 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate
PubChem CID90102448
Molecular FormulaC38H51FN8O3
Molecular Weight686.88 g/mol
Exact Mass686.41
IUPAC Nametert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate
SMILESCC1CN(c2ncccn2)CCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C38H51FN8O3/c1-26-20-44(35-40-13-8-14-41-35)16-15-43(26)22-31-23-46(36(49)50-37(3,4)5)27(2)21-45(31)24-33(48)47-25-38(6,7)34-32(47)18-29(19-42-34)17-28-9-11-30(39)12-10-28/h8-14,18-19,26-27,31H,15-17,20-25H2,1-7H3/t26?,27-,31+/m1/s1
InChIKeyCWARHAGQLBTXIT-RWMGSQQMSA-N
XLogP4.75
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.88
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[5-(2-Amino-pyrimidin-4-yl)-4-(4-fluoro-phenyl)-imidazol-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 15407403
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
4-[4-[3-[2-(tert-butylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 132162207
4-[4-[6-(5,6-difluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 132162212
4-[4-[5-fluoro-6-(5-fluoro-3-pyridinyl)-3-[2-(propan-2-ylamino)ethylamino]-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138487972
4-[4-[3-[2-(ethylamino)ethylamino]-6-(5-fluoro-3-pyridinyl)-2-pyridinyl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 138487995
(S)-3-(1-(2-amino-6-(4-fluorophenyl)pyrimidin-4-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 46863666
(S)-1-ethyl-3-(1-(4-(4-fluorophenyl)pyrimidin-2-yl)piperidin-3-yl)-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54580242
(S)-1-ethyl-3-(1-(4-phenylpyrimidin-2-yl)piperidin-3-yl)-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54585153
1-(1-Acetylpiperidin-4-yl)-8-(2-methoxypyrimidin-5-yl)-3-methylimidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379544
1-[1-[2-(Dimethylamino)acetyl]piperidin-4-yl]-8-[6-(dimethylamino)-3-pyridinyl]-3-methylimidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379577
1-[1-[2-(Dimethylamino)acetyl]piperidin-4-yl]-8-(2-methoxypyrimidin-5-yl)-3-methylimidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379588

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate (CID 90102448) is tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate is CC1CN(c2ncccn2)CCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2ncc(Cc3ccc(F)cc3)cc21.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is CWARHAGQLBTXIT-RWMGSQQMSA-N. The full InChI is InChI=1S/C38H51FN8O3/c1-26-20-44(35-40-13-8-14-41-35)16-15-43(26)22-31-23-46(36(49)50-37(3,4)5)27(2)21-45(31)24-33(48)47-25-38(6,7)34-32(47)18-29(19-42-34)17-28-9-11-30(39)12-10-28/h8-14,18-19,26-27,31H,15-17,20-25H2,1-7H3/t26?,27-,31+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 686.88 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-methyl-4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90102448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).