tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H36N4O4 — CID 176820104

IUPACtert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccnc2c1c(C1CC1)nn2C1CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H36N4O4/c1-15-10-11-26-21-19(15)20(17-8-9-17)27-29(21)18-12-16(13-18)14-28(22(30)32-24(2,3)4)23(31)33-25(5,6)7/h10-11,16-18H,8-9,12-14H2,1-7H3
InChIKeyMLPHYNZNGRBGKG-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.74
Rot. Bonds4

About tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 176820104) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID176820104
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Nametert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1ccnc2c1c(C1CC1)nn2C1CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H36N4O4/c1-15-10-11-26-21-19(15)20(17-8-9-17)27-29(21)18-12-16(13-18)14-28(22(30)32-24(2,3)4)23(31)33-25(5,6)7/h10-11,16-18H,8-9,12-14H2,1-7H3
InChIKeyMLPHYNZNGRBGKG-UHFFFAOYSA-N
XLogP5.74
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[3-[3-cyclopropyl-4-[2-(dimethylamino)phenyl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176550492
tert-butyl N-[[3-[3-cyclopropyl-4-(2-hydroxycyclohexyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169092640
tert-butyl N-[[3-[3-cyclopropyl-4-(1H-indol-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169092624
tert-butyl N-[[3-[3-cyclopropyl-4-(7-fluoro-1H-pyrrolo[3,2-c]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176550455
tert-butyl N-[[3-[3-cyclopropyl-4-(1,4-dimethylpyrazolo[4,3-c]pyridin-6-yl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176820205
tert-butyl N-[[3-[3-methyl-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170777899
tert-butyl N-[[3-[3-cyclopropyl-4-[7-(3-phenylmethoxycyclobutyl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176550597
tert-butyl N-[[3-[3-(dimethylcarbamoyl)-4-(6-methyl-2-pyridinyl)pyrazol-1-yl]cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 169092567
tert-butyl N-ethoxycarbonyl-N-[(3-oxocyclopentyl)methyl]carbamate
CID 142858142
3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1-(2-methylphenyl)cyclobutane-1-sulfonic acid
CID 169092366
tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-N-pyridin-4-ylcarbamate
CID 23577316
tert-butyl N-(4-bromo-2-pyridinyl)-N-(cyclopropylmethyl)carbamate
CID 131735467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 176820104) is tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccnc2c1c(C1CC1)nn2C1CC(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MLPHYNZNGRBGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-15-10-11-26-21-19(15)20(17-8-9-17)27-29(21)18-12-16(13-18)14-28(22(30)32-24(2,3)4)23(31)33-25(5,6)7/h10-11,16-18H,8-9,12-14H2,1-7H3.
What are the key properties of tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 456.59 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-cyclopropyl-4-methylpyrazolo[3,4-b]pyridin-1-yl)cyclobutyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 176820104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).