tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate

C29H35FN8O3 — CID 166459691

IUPACtert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(N3CCN4c5cc(-c6cccc(F)c6O)nnc5NC[C@H]4C3)nc2)CC1
InChIInChI=1S/C29H35FN8O3/c1-29(2,3)41-28(40)36-9-7-18(8-10-36)19-14-32-27(33-15-19)37-11-12-38-20(17-37)16-31-26-24(38)13-23(34-35-26)21-5-4-6-22(30)25(21)39/h4-6,13-15,18,20,39H,7-12,16-17H2,1-3H3,(H,31,35)/t20-/m0/s1
InChIKeyGKIQVALYVUKTCF-FQEVSTJZSA-N
MW562.65 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 166459691) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID166459691
Molecular FormulaC29H35FN8O3
Molecular Weight562.65 g/mol
Exact Mass562.28
IUPAC Nametert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(N3CCN4c5cc(-c6cccc(F)c6O)nnc5NC[C@H]4C3)nc2)CC1
InChIInChI=1S/C29H35FN8O3/c1-29(2,3)41-28(40)36-9-7-18(8-10-36)19-14-32-27(33-15-19)37-11-12-38-20(17-37)16-31-26-24(38)13-23(34-35-26)21-5-4-6-22(30)25(21)39/h4-6,13-15,18,20,39H,7-12,16-17H2,1-3H3,(H,31,35)/t20-/m0/s1
InChIKeyGKIQVALYVUKTCF-FQEVSTJZSA-N
XLogP4.01
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[(10R)-4-(3-chloro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 166459982
tert-butyl 7-[4-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonane-2-carboxylate
CID 166458682
2-[4-[2-[4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidin-1-yl]spiro[3.5]nonane-7-carboxylic acid
CID 170613204
tert-butyl 2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 163294424
2-[12-(5-piperidin-4-ylpyrimidin-2-yl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 170613706
[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]-[4-(hydroxymethyl)cyclohexyl]methanone
CID 170336776
tert-butyl (10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 166458517
(4R,6R)-12-(3-fluoro-2-hydroxyphenyl)-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carboxylic acid
CID 171098160
2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 167284599
tert-butyl 4-[2-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]acetyl]piperazine-1-carboxylate
CID 166458633
2-[(10S)-12-[5-[(E)-2-piperidin-4-ylethenyl]pyrimidin-2-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
CID 163294523
tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 163401436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate (CID 166459691) is tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(N3CCN4c5cc(-c6cccc(F)c6O)nnc5NC[C@H]4C3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is GKIQVALYVUKTCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-29(2,3)41-28(40)36-9-7-18(8-10-36)19-14-32-27(33-15-19)37-11-12-38-20(17-37)16-31-26-24(38)13-23(34-35-26)21-5-4-6-22(30)25(21)39/h4-6,13-15,18,20,39H,7-12,16-17H2,1-3H3,(H,31,35)/t20-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 562.65 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(10S)-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166459691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).