1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

C26H27F3N8O — CID 24798448

IUPAC1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCN1CCN(Cc2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3cnn(C)c3n2)CC1
InChIInChI=1S/C26H27F3N8O/c1-35-9-11-37(12-10-35)16-20-14-21(22-15-31-36(2)24(22)32-20)17-3-5-19(6-4-17)33-25(38)34-23-13-18(7-8-30-23)26(27,28)29/h3-8,13-15H,9-12,16H2,1-2H3,(H2,30,33,34,38)
InChIKeyQXBQIOODDHYQPM-UHFFFAOYSA-N
MW524.55 g/mol
LogP4.44
Rot. Bonds5

About 1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 24798448) has the molecular formula C26H27F3N8O and a molecular weight of 524.55 g/mol. Its IUPAC name is 1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID24798448
Molecular FormulaC26H27F3N8O
Molecular Weight524.55 g/mol
Exact Mass524.23
IUPAC Name1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCN1CCN(Cc2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3cnn(C)c3n2)CC1
InChIInChI=1S/C26H27F3N8O/c1-35-9-11-37(12-10-35)16-20-14-21(22-15-31-36(2)24(22)32-20)17-3-5-19(6-4-17)33-25(38)34-23-13-18(7-8-30-23)26(27,28)29/h3-8,13-15H,9-12,16H2,1-2H3,(H2,30,33,34,38)
InChIKeyQXBQIOODDHYQPM-UHFFFAOYSA-N
XLogP4.44
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 24798448) is 1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is CN1CCN(Cc2cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3cnn(C)c3n2)CC1.
What is the InChIKey of 1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is QXBQIOODDHYQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O/c1-35-9-11-37(12-10-35)16-20-14-21(22-15-31-36(2)24(22)32-20)17-3-5-19(6-4-17)33-25(38)34-23-13-18(7-8-30-23)26(27,28)29/h3-8,13-15H,9-12,16H2,1-2H3,(H2,30,33,34,38).
What are the key properties of 1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 524.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 24798448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).