3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

C22H26N8 — CID 71253745

IUPAC3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(-c2cc3c(-c4cccc(N5C[C@@H](C)N[C@@H](C)C5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C22H26N8/c1-4-30-13-16(9-24-30)19-8-17-20(10-23-19)27-28-22(17)18-6-5-7-21(26-18)29-11-14(2)25-15(3)12-29/h5-10,13-15,25H,4,11-12H2,1-3H3,(H,27,28)/t14-,15+
InChIKeyXKFCTVWJFCKNBW-GASCZTMLSA-N
MW402.51 g/mol
LogP3.09
Rot. Bonds4

About 3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 71253745) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is 3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID71253745
Molecular FormulaC22H26N8
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(-c2cc3c(-c4cccc(N5C[C@@H](C)N[C@@H](C)C5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C22H26N8/c1-4-30-13-16(9-24-30)19-8-17-20(10-23-19)27-28-22(17)18-6-5-7-21(26-18)29-11-14(2)25-15(3)12-29/h5-10,13-15,25H,4,11-12H2,1-3H3,(H,27,28)/t14-,15+
InChIKeyXKFCTVWJFCKNBW-GASCZTMLSA-N
XLogP3.09
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 71253745) is 3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is CCn1cc(-c2cc3c(-c4cccc(N5C[C@@H](C)N[C@@H](C)C5)n4)n[nH]c3cn2)cn1.
What is the InChIKey of 3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is XKFCTVWJFCKNBW-GASCZTMLSA-N. The full InChI is InChI=1S/C22H26N8/c1-4-30-13-16(9-24-30)19-8-17-20(10-23-19)27-28-22(17)18-6-5-7-21(26-18)29-11-14(2)25-15(3)12-29/h5-10,13-15,25H,4,11-12H2,1-3H3,(H,27,28)/t14-,15+.
What are the key properties of 3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 402.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 71253745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).