tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C24H29N5O3 — CID 59613621

IUPACtert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(CO)c4)nc3)cn2)CC1
InChIInChI=1S/C24H29N5O3/c1-24(2,3)32-23(31)28-9-7-21(8-10-28)29-15-20(14-27-29)19-12-25-22(26-13-19)18-6-4-5-17(11-18)16-30/h4-6,11-15,21,30H,7-10,16H2,1-3H3
InChIKeyXWWRZMAMQKOYDA-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 59613621) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID59613621
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Nametert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(CO)c4)nc3)cn2)CC1
InChIInChI=1S/C24H29N5O3/c1-24(2,3)32-23(31)28-9-7-21(8-10-28)29-15-20(14-27-29)19-12-25-22(26-13-19)18-6-4-5-17(11-18)16-30/h4-6,11-15,21,30H,7-10,16H2,1-3H3
InChIKeyXWWRZMAMQKOYDA-UHFFFAOYSA-N
XLogP4.07
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
CID 57686744
[4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 88862328
cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-dimethylpiperidine-1-carboxylate
CID 88863927
Tert-butyl 3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 89924152
tert-butyl (3R,4R)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 89924153
tert-butyl (3S,4S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 89935792
[2-Fluoro-3-[2-[4-[(1-methylpyrazol-4-yl)methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol
CID 126562574
[2-Fluoro-3-[2-[4-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol
CID 126562981
[2-Fluoro-3-[2-[3-[[1-(oxan-2-yl)pyrazol-4-yl]methoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methanol
CID 141511797
tert-butyl (3S)-3-fluoro-4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 145698133
4-(3,4-Difluorophenyl)-1-[6-(1,3-dimethylpyrazol-4-yl)-5-fluoro-2-methylpyrimidin-4-yl]piperidin-4-ol
CID 155263839
Benzyl 3,3-difluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 59613621) is tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(-c4cccc(CO)c4)nc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XWWRZMAMQKOYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-24(2,3)32-23(31)28-9-7-21(8-10-28)29-15-20(14-27-29)19-12-25-22(26-13-19)18-6-4-5-17(11-18)16-30/h4-6,11-15,21,30H,7-10,16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59613621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).