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

C23H29N5O3 — CID 67031573

IUPACN-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide
SMILESCCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3ccc(C)cc3O)c(C)nc21
InChIInChI=1S/C23H29N5O3/c1-4-28-22-19(13-25-28)21(27-16-7-9-31-10-8-16)18(15(3)26-22)12-24-23(30)17-6-5-14(2)11-20(17)29/h5-6,11,13,16,29H,4,7-10,12H2,1-3H3,(H,24,30)(H,26,27)
InChIKeyCCDBVPNPQAQUDQ-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.29
Rot. Bonds6

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

N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide (PubChem CID 67031573) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide
PubChem CID67031573
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide
SMILESCCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3ccc(C)cc3O)c(C)nc21
InChIInChI=1S/C23H29N5O3/c1-4-28-22-19(13-25-28)21(27-16-7-9-31-10-8-16)18(15(3)26-22)12-24-23(30)17-6-5-14(2)11-20(17)29/h5-6,11,13,16,29H,4,7-10,12H2,1-3H3,(H,24,30)(H,26,27)
InChIKeyCCDBVPNPQAQUDQ-UHFFFAOYSA-N
XLogP3.29
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]propanamide
CID 67031365
N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[3-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]benzamide
CID 25065398
4-[[5-[[(4-tert-butyl-2-hydroxybenzoyl)amino]methyl]-1-ethyl-6-methylpyrazolo[3,4-b]pyridin-4-yl]amino]piperidine-1-carboxamide
CID 67031213
[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methanol
CID 59683229
[2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]phenyl]carbamic acid
CID 69072168
2-amino-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 58024772
1-ethyl-5-[[[5-(methoxymethyl)furan-2-yl]methylamino]methyl]-6-methyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 67031220
4-tert-butyl-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzamide
CID 67031407
N,N'-bis[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pentanediamide
CID 25066850
[3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]benzoyl]oxidanium
CID 163503729
CID 89164466
CID 89164466
N-[(2-chloro-6-methylphenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69008255

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-hydroxy-4-methylbenzamide?
The IUPAC name of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide (CID 67031573) is N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide?
The canonical SMILES for N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide is CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3ccc(C)cc3O)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-hydroxy-4-methylbenzamide?
The InChIKey is CCDBVPNPQAQUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-4-28-22-19(13-25-28)21(27-16-7-9-31-10-8-16)18(15(3)26-22)12-24-23(30)17-6-5-14(2)11-20(17)29/h5-6,11,13,16,29H,4,7-10,12H2,1-3H3,(H,24,30)(H,26,27).
What are the key properties of N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide?
N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-hydroxy-4-methylbenzamide has a molecular weight of 423.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxy-4-methylbenzamide is sourced from PubChem (CID 67031573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).