1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea

C46H45F3N12O2 — CID 67547356

IUPAC1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2)c2c(N)[nH]nc2n1.CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)c2c(N)[nH]nc2n1
InChIInChI=1S/C23H22F2N6O.C23H23FN6O/c1-23(2,3)18-11-15(19-20(26)30-31-21(19)29-18)12-4-7-14(8-5-12)27-22(32)28-17-10-13(24)6-9-16(17)25;1-23(2,3)18-12-15(19-20(25)29-30-21(19)28-18)13-8-10-14(11-9-13)26-22(31)27-17-7-5-4-6-16(17)24/h4-11H,1-3H3,(H2,27,28,32)(H3,26,29,30,31);4-12H,1-3H3,(H2,26,27,31)(H3,25,28,29,30)
InChIKeyNVBPJGBZURFSLH-UHFFFAOYSA-N
MW854.94 g/mol
LogP10.71
Rot. Bonds6

About 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea

1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea (PubChem CID 67547356) has the molecular formula C46H45F3N12O2 and a molecular weight of 854.94 g/mol. Its IUPAC name is 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea
PubChem CID67547356
Molecular FormulaC46H45F3N12O2
Molecular Weight854.94 g/mol
Exact Mass854.37
IUPAC Name1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2)c2c(N)[nH]nc2n1.CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)c2c(N)[nH]nc2n1
InChIInChI=1S/C23H22F2N6O.C23H23FN6O/c1-23(2,3)18-11-15(19-20(26)30-31-21(19)29-18)12-4-7-14(8-5-12)27-22(32)28-17-10-13(24)6-9-16(17)25;1-23(2,3)18-12-15(19-20(25)29-30-21(19)28-18)13-8-10-14(11-9-13)26-22(31)27-17-7-5-4-6-16(17)24/h4-11H,1-3H3,(H2,27,28,32)(H3,26,29,30,31);4-12H,1-3H3,(H2,26,27,31)(H3,25,28,29,30)
InChIKeyNVBPJGBZURFSLH-UHFFFAOYSA-N
XLogP10.71
TPSA217.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.94
LogP ≤ 510.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea (CID 67547356) is 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea is CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3cc(F)ccc3F)cc2)c2c(N)[nH]nc2n1.CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)c2c(N)[nH]nc2n1.
What is the InChIKey of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea?
The InChIKey is NVBPJGBZURFSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O.C23H23FN6O/c1-23(2,3)18-11-15(19-20(26)30-31-21(19)29-18)12-4-7-14(8-5-12)27-22(32)28-17-10-13(24)6-9-16(17)25;1-23(2,3)18-12-15(19-20(25)29-30-21(19)28-18)13-8-10-14(11-9-13)26-22(31)27-17-7-5-4-6-16(17)24/h4-11H,1-3H3,(H2,27,28,32)(H3,26,29,30,31);4-12H,1-3H3,(H2,26,27,31)(H3,25,28,29,30).
What are the key properties of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea?
1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea has a molecular weight of 854.94 g/mol, XLogP of 10.71, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2,5-difluorophenyl)urea;1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 67547356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).