3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate

C27H36N6O4 — CID 118958753

IUPAC3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate
SMILESCC(C)n1ncc2c(C(=O)NC3CCOCC3)cc(-c3cccc(CN(C)CCCOC(N)=O)c3)nc21
InChIInChI=1S/C27H36N6O4/c1-18(2)33-25-23(16-29-33)22(26(34)30-21-8-12-36-13-9-21)15-24(31-25)20-7-4-6-19(14-20)17-32(3)10-5-11-37-27(28)35/h4,6-7,14-16,18,21H,5,8-13,17H2,1-3H3,(H2,28,35)(H,30,34)
InChIKeyUXRVGZFFJBODCI-UHFFFAOYSA-N
MW508.62 g/mol
LogP3.51
Rot. Bonds10

About 3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate

3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate (PubChem CID 118958753) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate.

Molecular Properties

Compound Name3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate
PubChem CID118958753
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate
SMILESCC(C)n1ncc2c(C(=O)NC3CCOCC3)cc(-c3cccc(CN(C)CCCOC(N)=O)c3)nc21
InChIInChI=1S/C27H36N6O4/c1-18(2)33-25-23(16-29-33)22(26(34)30-21-8-12-36-13-9-21)15-24(31-25)20-7-4-6-19(14-20)17-32(3)10-5-11-37-27(28)35/h4,6-7,14-16,18,21H,5,8-13,17H2,1-3H3,(H2,28,35)(H,30,34)
InChIKeyUXRVGZFFJBODCI-UHFFFAOYSA-N
XLogP3.51
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-[[2-(cyclopropylamino)ethyl-methylamino]methyl]phenyl]-N-(oxan-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 131980856
6-[3-[[2-aminoethyl(methyl)amino]methyl]phenyl]-N-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 131973250
ethyl 6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 131980780
(3-fluoropyrrolidin-1-yl)-[6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 131980732
N-(4-aminocyclohexyl)-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119476936
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46551293
6-[3-[[butyl(methyl)amino]methyl]phenyl]-1-cyclobutyl-N-(oxan-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 162212009
6-[3-[[2-aminoethyl(methyl)amino]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 131973239
6-[3-[[2-aminoethyl(methyl)amino]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 77465595
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 131980580
6-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 77465727
6-phenyl-1-propan-2-yl-N-pyrrolidin-3-ylpyrazolo[5,4-b]pyridine-4-carboxamide;dihydrochloride
CID 119452068

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate?
The IUPAC name of 3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate (CID 118958753) is 3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate.
What is the SMILES notation for 3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate?
The canonical SMILES for 3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate is CC(C)n1ncc2c(C(=O)NC3CCOCC3)cc(-c3cccc(CN(C)CCCOC(N)=O)c3)nc21.
What is the InChIKey of 3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate?
The InChIKey is UXRVGZFFJBODCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-18(2)33-25-23(16-29-33)22(26(34)30-21-8-12-36-13-9-21)15-24(31-25)20-7-4-6-19(14-20)17-32(3)10-5-11-37-27(28)35/h4,6-7,14-16,18,21H,5,8-13,17H2,1-3H3,(H2,28,35)(H,30,34).
What are the key properties of 3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate?
3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate has a molecular weight of 508.62 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[3-[4-(oxan-4-ylcarbamoyl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]amino]propyl carbamate is sourced from PubChem (CID 118958753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).