1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine

C22H26N8 — CID 71254014

IUPAC1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine
SMILESCCn1cc(-c2cc3c(-c4cccc(NC5CCCC(N)C5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C22H26N8/c1-2-30-13-14(11-25-30)19-10-17-20(12-24-19)28-29-22(17)18-7-4-8-21(27-18)26-16-6-3-5-15(23)9-16/h4,7-8,10-13,15-16H,2-3,5-6,9,23H2,1H3,(H,26,27)(H,28,29)
InChIKeyBSOSQKZSTMNSEC-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.59
Rot. Bonds5

About 1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine

1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine (PubChem CID 71254014) has the molecular formula C22H26N8 and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine
PubChem CID71254014
Molecular FormulaC22H26N8
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine
SMILESCCn1cc(-c2cc3c(-c4cccc(NC5CCCC(N)C5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C22H26N8/c1-2-30-13-14(11-25-30)19-10-17-20(12-24-19)28-29-22(17)18-7-4-8-21(27-18)26-16-6-3-5-15(23)9-16/h4,7-8,10-13,15-16H,2-3,5-6,9,23H2,1H3,(H,26,27)(H,28,29)
InChIKeyBSOSQKZSTMNSEC-UHFFFAOYSA-N
XLogP3.59
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine (CID 71254014) is 1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine is CCn1cc(-c2cc3c(-c4cccc(NC5CCCC(N)C5)n4)n[nH]c3cn2)cn1.
What is the InChIKey of 1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine?
The InChIKey is BSOSQKZSTMNSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8/c1-2-30-13-14(11-25-30)19-10-17-20(12-24-19)28-29-22(17)18-7-4-8-21(27-18)26-16-6-3-5-15(23)9-16/h4,7-8,10-13,15-16H,2-3,5-6,9,23H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine?
1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine has a molecular weight of 402.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 71254014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).