2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide

C23H33N7O4 — CID 123808585

IUPAC2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide
SMILESCCn1nc(C)c2c(NC3CCOCC3)c(C3=CC(CC(=O)NC)(CC(=O)NC)ON3)cnc21
InChIInChI=1S/C23H33N7O4/c1-5-30-22-20(14(2)28-30)21(27-15-6-8-33-9-7-15)16(13-26-22)17-10-23(34-29-17,11-18(31)24-3)12-19(32)25-4/h10,13,15,29H,5-9,11-12H2,1-4H3,(H,24,31)(H,25,32)(H,26,27)
InChIKeyBCQSVTXRLFTRII-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.24
Rot. Bonds8

About 2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide

2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide (PubChem CID 123808585) has the molecular formula C23H33N7O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide
PubChem CID123808585
Molecular FormulaC23H33N7O4
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC Name2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide
SMILESCCn1nc(C)c2c(NC3CCOCC3)c(C3=CC(CC(=O)NC)(CC(=O)NC)ON3)cnc21
InChIInChI=1S/C23H33N7O4/c1-5-30-22-20(14(2)28-30)21(27-15-6-8-33-9-7-15)16(13-26-22)17-10-23(34-29-17,11-18(31)24-3)12-19(32)25-4/h10,13,15,29H,5-9,11-12H2,1-4H3,(H,24,31)(H,25,32)(H,26,27)
InChIKeyBCQSVTXRLFTRII-UHFFFAOYSA-N
XLogP1.24
TPSA131.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide (CID 123808585) is 2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide is CCn1nc(C)c2c(NC3CCOCC3)c(C3=CC(CC(=O)NC)(CC(=O)NC)ON3)cnc21.
What is the InChIKey of 2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide?
The InChIKey is BCQSVTXRLFTRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O4/c1-5-30-22-20(14(2)28-30)21(27-15-6-8-33-9-7-15)16(13-26-22)17-10-23(34-29-17,11-18(31)24-3)12-19(32)25-4/h10,13,15,29H,5-9,11-12H2,1-4H3,(H,24,31)(H,25,32)(H,26,27).
What are the key properties of 2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide?
2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide has a molecular weight of 471.56 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-ethyl-3-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-[2-(methylamino)-2-oxoethyl]-2H-1,2-oxazol-5-yl]-N-methylacetamide is sourced from PubChem (CID 123808585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).