(3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine

C21H23BrN8 — CID 71253579

IUPAC(3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
SMILESCCn1cc(-c2cc3c(-c4ccc(Br)c(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C21H23BrN8/c1-2-30-11-13(9-25-30)18-8-15-19(10-24-18)27-28-20(15)17-6-5-16(22)21(26-17)29-7-3-4-14(23)12-29/h5-6,8-11,14H,2-4,7,12,23H2,1H3,(H,27,28)/t14-/m0/s1
InChIKeySIUHZXBMKPIEBR-AWEZNQCLSA-N
MW467.38 g/mol
LogP3.59
Rot. Bonds4

About (3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine

(3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine (PubChem CID 71253579) has the molecular formula C21H23BrN8 and a molecular weight of 467.38 g/mol. Its IUPAC name is (3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
PubChem CID71253579
Molecular FormulaC21H23BrN8
Molecular Weight467.38 g/mol
Exact Mass466.12
IUPAC Name(3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
SMILESCCn1cc(-c2cc3c(-c4ccc(Br)c(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C21H23BrN8/c1-2-30-11-13(9-25-30)18-8-15-19(10-24-18)27-28-20(15)17-6-5-16(22)21(26-17)29-7-3-4-14(23)12-29/h5-6,8-11,14H,2-4,7,12,23H2,1H3,(H,27,28)/t14-/m0/s1
InChIKeySIUHZXBMKPIEBR-AWEZNQCLSA-N
XLogP3.59
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine?
The IUPAC name of (3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine (CID 71253579) is (3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine.
What is the SMILES notation for (3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine?
The canonical SMILES for (3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine is CCn1cc(-c2cc3c(-c4ccc(Br)c(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1.
What is the InChIKey of (3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine?
The InChIKey is SIUHZXBMKPIEBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23BrN8/c1-2-30-11-13(9-25-30)18-8-15-19(10-24-18)27-28-20(15)17-6-5-16(22)21(26-17)29-7-3-4-14(23)12-29/h5-6,8-11,14H,2-4,7,12,23H2,1H3,(H,27,28)/t14-/m0/s1.
What are the key properties of (3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine?
(3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine has a molecular weight of 467.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine is sourced from PubChem (CID 71253579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).