3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine

C21H21N9 — CID 137116975

IUPAC3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCN(c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cn[nH]c6)cc45)cc23)CC1
InChIInChI=1S/C21H21N9/c1-29-4-6-30(7-5-29)18-2-3-22-20-15(18)9-17(26-20)19-16-8-13(14-11-24-25-12-14)10-23-21(16)28-27-19/h2-3,8-12H,4-7H2,1H3,(H,22,26)(H,24,25)(H,23,27,28)
InChIKeyBVDIFGPTNZXGTI-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.64
Rot. Bonds3

About 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine

3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 137116975) has the molecular formula C21H21N9 and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID137116975
Molecular FormulaC21H21N9
Molecular Weight399.46 g/mol
Exact Mass399.19
IUPAC Name3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCN(c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cn[nH]c6)cc45)cc23)CC1
InChIInChI=1S/C21H21N9/c1-29-4-6-30(7-5-29)18-2-3-22-20-15(18)9-17(26-20)19-16-8-13(14-11-24-25-12-14)10-23-21(16)28-27-19/h2-3,8-12H,4-7H2,1H3,(H,22,26)(H,24,25)(H,23,27,28)
InChIKeyBVDIFGPTNZXGTI-UHFFFAOYSA-N
XLogP2.64
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine (CID 137116975) is 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is CN1CCN(c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cn[nH]c6)cc45)cc23)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is BVDIFGPTNZXGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9/c1-29-4-6-30(7-5-29)18-2-3-22-20-15(18)9-17(26-20)19-16-8-13(14-11-24-25-12-14)10-23-21(16)28-27-19/h2-3,8-12H,4-7H2,1H3,(H,22,26)(H,24,25)(H,23,27,28).
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine?
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 399.46 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 137116975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).