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

C22H22BrN7 — CID 71254143

IUPAC(4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
SMILESN[C@H]1CCCN(c2nc(-c3n[nH]c4cnc(-c5cccnc5)cc34)ccc2Br)CC1
InChIInChI=1S/C22H22BrN7/c23-17-5-6-18(27-22(17)30-9-2-4-15(24)7-10-30)21-16-11-19(14-3-1-8-25-12-14)26-13-20(16)28-29-21/h1,3,5-6,8,11-13,15H,2,4,7,9-10,24H2,(H,28,29)/t15-/m0/s1
InChIKeyJIENEKDVIAAQIC-HNNXBMFYSA-N
MW464.37 g/mol
LogP4.16
Rot. Bonds3

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

(4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine (PubChem CID 71254143) has the molecular formula C22H22BrN7 and a molecular weight of 464.37 g/mol. Its IUPAC name is (4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
PubChem CID71254143
Molecular FormulaC22H22BrN7
Molecular Weight464.37 g/mol
Exact Mass463.11
IUPAC Name(4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
SMILESN[C@H]1CCCN(c2nc(-c3n[nH]c4cnc(-c5cccnc5)cc34)ccc2Br)CC1
InChIInChI=1S/C22H22BrN7/c23-17-5-6-18(27-22(17)30-9-2-4-15(24)7-10-30)21-16-11-19(14-3-1-8-25-12-14)26-13-20(16)28-29-21/h1,3,5-6,8,11-13,15H,2,4,7,9-10,24H2,(H,28,29)/t15-/m0/s1
InChIKeyJIENEKDVIAAQIC-HNNXBMFYSA-N
XLogP4.16
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-6-[1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridin-6-yl]pyrazin-2-amine
CID 89914090
Isopropyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46899553
Cyclohexyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46902013
1-[6-[5-(2,6-difluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine
CID 67959736
(S)-1-(6-(5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl)pyridin-2-yl)piperidin-3-amine
CID 71253342
(3S)-1-[3-methyl-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 71253383
5-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 71253391
[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]urea
CID 71253517
3-(6-(piperazin-1-yl)pyridin-2-yl)-5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71253554
4-[6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]morpholine
CID 71253640
5-(1-ethylpyrazol-4-yl)-3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 71253671
5-(1-methyl-1H-pyrazol-4-yl)-3-(6-(piperazin-1-yl)pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71253734

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine?
The IUPAC name of (4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine (CID 71254143) is (4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine.
What is the SMILES notation for (4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine?
The canonical SMILES for (4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine is N[C@H]1CCCN(c2nc(-c3n[nH]c4cnc(-c5cccnc5)cc34)ccc2Br)CC1.
What is the InChIKey of (4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine?
The InChIKey is JIENEKDVIAAQIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22BrN7/c23-17-5-6-18(27-22(17)30-9-2-4-15(24)7-10-30)21-16-11-19(14-3-1-8-25-12-14)26-13-20(16)28-29-21/h1,3,5-6,8,11-13,15H,2,4,7,9-10,24H2,(H,28,29)/t15-/m0/s1.
What are the key properties of (4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine?
(4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine has a molecular weight of 464.37 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[3-bromo-6-(5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine is sourced from PubChem (CID 71254143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).