N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide

C20H27N7O2 — CID 44530259

IUPACN-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3ccnn3C)c(C)nc21
InChIInChI=1S/C20H27N7O2/c1-4-27-19-16(12-23-27)18(25-14-6-9-29-10-7-14)15(13(2)24-19)11-21-20(28)17-5-8-22-26(17)3/h5,8,12,14H,4,6-7,9-11H2,1-3H3,(H,21,28)(H,24,25)
InChIKeyGFSIASRMOIMLMZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.01
Rot. Bonds6

About N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 44530259) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID44530259
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC NameN-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3ccnn3C)c(C)nc21
InChIInChI=1S/C20H27N7O2/c1-4-27-19-16(12-23-27)18(25-14-6-9-29-10-7-14)15(13(2)24-19)11-21-20(28)17-5-8-22-26(17)3/h5,8,12,14H,4,6-7,9-11H2,1-3H3,(H,21,28)(H,24,25)
InChIKeyGFSIASRMOIMLMZ-UHFFFAOYSA-N
XLogP2.01
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 44530259) is N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide is CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3ccnn3C)c(C)nc21.
What is the InChIKey of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is GFSIASRMOIMLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-4-27-19-16(12-23-27)18(25-14-6-9-29-10-7-14)15(13(2)24-19)11-21-20(28)17-5-8-22-26(17)3/h5,8,12,14H,4,6-7,9-11H2,1-3H3,(H,21,28)(H,24,25).
What are the key properties of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44530259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).