[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

C23H35N5O2 — CID 70239834

IUPAC[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCn1ncc2c(NC(C)C3CCCCC3)c(C(=O)N3CCCC(CO)C3)cnc21
InChIInChI=1S/C23H35N5O2/c1-3-28-22-19(13-25-28)21(26-16(2)18-9-5-4-6-10-18)20(12-24-22)23(30)27-11-7-8-17(14-27)15-29/h12-13,16-18,29H,3-11,14-15H2,1-2H3,(H,24,26)
InChIKeyKTVDBKYFTMESRZ-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.68
Rot. Bonds6

About [4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone

[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 70239834) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is [4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID70239834
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC Name[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCCn1ncc2c(NC(C)C3CCCCC3)c(C(=O)N3CCCC(CO)C3)cnc21
InChIInChI=1S/C23H35N5O2/c1-3-28-22-19(13-25-28)21(26-16(2)18-9-5-4-6-10-18)20(12-24-22)23(30)27-11-7-8-17(14-27)15-29/h12-13,16-18,29H,3-11,14-15H2,1-2H3,(H,24,26)
InChIKeyKTVDBKYFTMESRZ-UHFFFAOYSA-N
XLogP3.68
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]piperidine-3-carboxamide
CID 70238586
4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 59975380
N-(2-acetamidoethyl)-4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 70237982
8-[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 70239302
4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238639
4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70239148
4-[[(1R)-1-cyclohexylethyl]amino]-1-ethyl-N-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70239944
4-(1-cyclohexylethylamino)-1-ethyl-N-(2-pyridin-3-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238475
4-(1-cyclohexylethylamino)-1-ethyl-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238065
4-(1-cyclohexylethylamino)-1-ethyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238062
N-(1H-benzimidazol-2-ylmethyl)-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238018
1-[4-[(1-acetylpiperidin-4-yl)amino]-1-ethylpyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 58629430

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone (CID 70239834) is [4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is CCn1ncc2c(NC(C)C3CCCCC3)c(C(=O)N3CCCC(CO)C3)cnc21.
What is the InChIKey of [4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is KTVDBKYFTMESRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-3-28-22-19(13-25-28)21(26-16(2)18-9-5-4-6-10-18)20(12-24-22)23(30)27-11-7-8-17(14-27)15-29/h12-13,16-18,29H,3-11,14-15H2,1-2H3,(H,24,26).
What are the key properties of [4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone?
[4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 413.57 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyclohexylethylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 70239834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).