tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate

C23H26N6O2 — CID 123210220

IUPACtert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N6O2/c1-14-8-15(6-7-16(14)10-24-22(30)31-23(2,3)4)20-18-9-19(17-11-27-29(5)12-17)28-21(18)26-13-25-20/h6-9,11-13H,10H2,1-5H3,(H,24,30)(H,25,26,28)
InChIKeyWFZMCLICCWPOEI-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate (PubChem CID 123210220) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
PubChem CID123210220
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Nametert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N6O2/c1-14-8-15(6-7-16(14)10-24-22(30)31-23(2,3)4)20-18-9-19(17-11-27-29(5)12-17)28-21(18)26-13-25-20/h6-9,11-13H,10H2,1-5H3,(H,24,30)(H,25,26,28)
InChIKeyWFZMCLICCWPOEI-UHFFFAOYSA-N
XLogP4.36
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Gsk-1070916
CID 46885626
4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155570100
1-Tert-Butyl-3-[(1h-Indol-3-Yl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129316173
US20230339900, Example 20
CID 162761031
N-{4-[1-(2,3-Dihydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl]phenyl}-N'-phenylurea
CID 46888642
US11098041, Example 55
CID 121249709
N'-hydroxy-N-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]phenyl]octanediamide
CID 137642609
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-phenylurea
CID 16678105
4-[3-(4-N-Phenylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(dimethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 24815963
N-{4-[4-(2-{3-[(dimethylamino)methyl]phenyl}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl]phenyl}-N'-ethylurea
CID 24815964
4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(N-morpholinylmethyl)phenyl]-1H-pyrrolo[2,3-b]-pyridine
CID 24815965
4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[4-(dimethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]-pyridine
CID 24815966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate (CID 123210220) is tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate is Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is WFZMCLICCWPOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-14-8-15(6-7-16(14)10-24-22(30)31-23(2,3)4)20-18-9-19(17-11-27-29(5)12-17)28-21(18)26-13-25-20/h6-9,11-13H,10H2,1-5H3,(H,24,30)(H,25,26,28).
What are the key properties of tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 418.50 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 123210220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).