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

C27H34N6O2 — CID 144863033

IUPACtert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane
SMILESCC.Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCC5NC(=O)OC(C)(C)C)ncnc3[nH]2)cn1
InChIInChI=1S/C25H28N6O2.C2H6/c1-25(2,3)33-24(32)30-20-7-5-6-15-10-16(8-9-18(15)20)22-19-11-21(17-12-28-31(4)13-17)29-23(19)27-14-26-22;1-2/h8-14,20H,5-7H2,1-4H3,(H,30,32)(H,26,27,29);1-2H3
InChIKeyHCADNBSFLZPQFY-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.95
Rot. Bonds3

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

tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane (PubChem CID 144863033) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane
PubChem CID144863033
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Nametert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane
SMILESCC.Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCC5NC(=O)OC(C)(C)C)ncnc3[nH]2)cn1
InChIInChI=1S/C25H28N6O2.C2H6/c1-25(2,3)33-24(32)30-20-7-5-6-15-10-16(8-9-18(15)20)22-19-11-21(17-12-28-31(4)13-17)29-23(19)27-14-26-22;1-2/h8-14,20H,5-7H2,1-4H3,(H,30,32)(H,26,27,29);1-2H3
InChIKeyHCADNBSFLZPQFY-UHFFFAOYSA-N
XLogP5.95
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane with MolForge

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Related Compounds

Gsk-1070916
CID 46885626
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
4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[4-(dimethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 24816055
3-[4-[1-ethyl-4-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-1,1-dimethylurea
CID 24816056
tert-butyl 5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905185
tert-butyl 5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indole-1-carboxylate
CID 24905187
3-(1H-indol-4-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905190
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24995525

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane (CID 144863033) is tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane is CC.Cn1cc(-c2cc3c(-c4ccc5c(c4)CCCC5NC(=O)OC(C)(C)C)ncnc3[nH]2)cn1.
What is the InChIKey of tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane?
The InChIKey is HCADNBSFLZPQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2.C2H6/c1-25(2,3)33-24(32)30-20-7-5-6-15-10-16(8-9-18(15)20)22-19-11-21(17-12-28-31(4)13-17)29-23(19)27-14-26-22;1-2/h8-14,20H,5-7H2,1-4H3,(H,30,32)(H,26,27,29);1-2H3.
What are the key properties of tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane?
tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane has a molecular weight of 474.61 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;ethane is sourced from PubChem (CID 144863033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).