3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

C22H26Cl2N6O — CID 129137663

IUPAC3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2ccc3[nH]ncc3n2)c(Cl)c1Cl
InChIInChI=1S/C22H26Cl2N6O/c1-13(26-22(31)30(3)14-8-10-29(2)11-9-14)15-4-5-16(21(24)20(15)23)17-6-7-18-19(27-17)12-25-28-18/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyGVDNZBKWXWRSRG-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.73
Rot. Bonds4

About 3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea

3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (PubChem CID 129137663) has the molecular formula C22H26Cl2N6O and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
PubChem CID129137663
Molecular FormulaC22H26Cl2N6O
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
SMILESCC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2ccc3[nH]ncc3n2)c(Cl)c1Cl
InChIInChI=1S/C22H26Cl2N6O/c1-13(26-22(31)30(3)14-8-10-29(2)11-9-14)15-4-5-16(21(24)20(15)23)17-6-7-18-19(27-17)12-25-28-18/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyGVDNZBKWXWRSRG-UHFFFAOYSA-N
XLogP4.73
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea (CID 129137663) is 3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is CC(NC(=O)N(C)C1CCN(C)CC1)c1ccc(-c2ccc3[nH]ncc3n2)c(Cl)c1Cl.
What is the InChIKey of 3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is GVDNZBKWXWRSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N6O/c1-13(26-22(31)30(3)14-8-10-29(2)11-9-14)15-4-5-16(21(24)20(15)23)17-6-7-18-19(27-17)12-25-28-18/h4-7,12-14H,8-11H2,1-3H3,(H,25,28)(H,26,31).
What are the key properties of 3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea?
3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 461.40 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-dichloro-4-(1H-pyrazolo[4,5-b]pyridin-5-yl)phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 129137663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).