1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea

C20H27N9O — CID 55818891

IUPAC1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
SMILESCC(C)n1ncc2cc(NC(=O)NCCN3CCN(c4ncccn4)CC3)cnc21
InChIInChI=1S/C20H27N9O/c1-15(2)29-18-16(13-25-29)12-17(14-24-18)26-20(30)23-6-7-27-8-10-28(11-9-27)19-21-4-3-5-22-19/h3-5,12-15H,6-11H2,1-2H3,(H2,23,26,30)
InChIKeyHWRUDNQEFWURHV-UHFFFAOYSA-N
MW409.50 g/mol
LogP1.75
Rot. Bonds6

About 1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea

1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea (PubChem CID 55818891) has the molecular formula C20H27N9O and a molecular weight of 409.50 g/mol. Its IUPAC name is 1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
PubChem CID55818891
Molecular FormulaC20H27N9O
Molecular Weight409.50 g/mol
Exact Mass409.23
IUPAC Name1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
SMILESCC(C)n1ncc2cc(NC(=O)NCCN3CCN(c4ncccn4)CC3)cnc21
InChIInChI=1S/C20H27N9O/c1-15(2)29-18-16(13-25-29)12-17(14-24-18)26-20(30)23-6-7-27-8-10-28(11-9-27)19-21-4-3-5-22-19/h3-5,12-15H,6-11H2,1-2H3,(H2,23,26,30)
InChIKeyHWRUDNQEFWURHV-UHFFFAOYSA-N
XLogP1.75
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea (CID 55818891) is 1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea is CC(C)n1ncc2cc(NC(=O)NCCN3CCN(c4ncccn4)CC3)cnc21.
What is the InChIKey of 1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
The InChIKey is HWRUDNQEFWURHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O/c1-15(2)29-18-16(13-25-29)12-17(14-24-18)26-20(30)23-6-7-27-8-10-28(11-9-27)19-21-4-3-5-22-19/h3-5,12-15H,6-11H2,1-2H3,(H2,23,26,30).
What are the key properties of 1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea?
1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea has a molecular weight of 409.50 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 55818891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).