4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide

C23H34N6O2 — CID 70238639

IUPAC4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(N[C@@H](C)C3CCCCC3)c(C(=O)NC3CCCCNC3=O)cnc21
InChIInChI=1S/C23H34N6O2/c1-3-29-21-17(14-26-29)20(27-15(2)16-9-5-4-6-10-16)18(13-25-21)22(30)28-19-11-7-8-12-24-23(19)31/h13-16,19H,3-12H2,1-2H3,(H,24,31)(H,25,27)(H,28,30)/t15-,19?/m0/s1
InChIKeyKKIAAHPRXAMHFO-FUKCDUGKSA-N
MW426.57 g/mol
LogP3.23
Rot. Bonds6

About 4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide

4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 70238639) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID70238639
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(N[C@@H](C)C3CCCCC3)c(C(=O)NC3CCCCNC3=O)cnc21
InChIInChI=1S/C23H34N6O2/c1-3-29-21-17(14-26-29)20(27-15(2)16-9-5-4-6-10-16)18(13-25-21)22(30)28-19-11-7-8-12-24-23(19)31/h13-16,19H,3-12H2,1-2H3,(H,24,31)(H,25,27)(H,28,30)/t15-,19?/m0/s1
InChIKeyKKIAAHPRXAMHFO-FUKCDUGKSA-N
XLogP3.23
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 70238639) is 4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(N[C@@H](C)C3CCCCC3)c(C(=O)NC3CCCCNC3=O)cnc21.
What is the InChIKey of 4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is KKIAAHPRXAMHFO-FUKCDUGKSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-3-29-21-17(14-26-29)20(27-15(2)16-9-5-4-6-10-16)18(13-25-21)22(30)28-19-11-7-8-12-24-23(19)31/h13-16,19H,3-12H2,1-2H3,(H,24,31)(H,25,27)(H,28,30)/t15-,19?/m0/s1.
What are the key properties of 4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-cyclohexylethyl]amino]-1-ethyl-N-(2-oxoazepan-3-yl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 70238639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).