N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide

C20H31N5O2 — CID 67031357

IUPACN-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide
SMILESCCn1ncc2c(NC3CCOCC3)c(CNC(=O)CC(C)(C)C)cnc21
InChIInChI=1S/C20H31N5O2/c1-5-25-19-16(13-23-25)18(24-15-6-8-27-9-7-15)14(12-22-19)11-21-17(26)10-20(2,3)4/h12-13,15H,5-11H2,1-4H3,(H,21,26)(H,22,24)
InChIKeyQPBRFGATPZDOML-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.09
Rot. Bonds6

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

N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide (PubChem CID 67031357) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide
PubChem CID67031357
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC NameN-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide
SMILESCCn1ncc2c(NC3CCOCC3)c(CNC(=O)CC(C)(C)C)cnc21
InChIInChI=1S/C20H31N5O2/c1-5-25-19-16(13-23-25)18(24-15-6-8-27-9-7-15)14(12-22-19)11-21-17(26)10-20(2,3)4/h12-13,15H,5-11H2,1-4H3,(H,21,26)(H,22,24)
InChIKeyQPBRFGATPZDOML-UHFFFAOYSA-N
XLogP3.09
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide (CID 67031357) is N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide is CCn1ncc2c(NC3CCOCC3)c(CNC(=O)CC(C)(C)C)cnc21.
What is the InChIKey of N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide?
The InChIKey is QPBRFGATPZDOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-5-25-19-16(13-23-25)18(24-15-6-8-27-9-7-15)14(12-22-19)11-21-17(26)10-20(2,3)4/h12-13,15H,5-11H2,1-4H3,(H,21,26)(H,22,24).
What are the key properties of N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide?
N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide has a molecular weight of 373.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 67031357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).