N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine

C25H25F2N5O2 — CID 11655657

IUPACN-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine
SMILESCOc1ccc(CNC2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIInChI=1S/C25H25F2N5O2/c1-33-22-6-2-15(14-28-17-8-10-34-11-9-17)12-19(22)24-18-4-7-23(30-25(18)32-31-24)29-21-5-3-16(26)13-20(21)27/h2-7,12-13,17,28H,8-11,14H2,1H3,(H2,29,30,31,32)
InChIKeyBRCMHIOVMHJPCL-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.92
Rot. Bonds7

About N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine

N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine (PubChem CID 11655657) has the molecular formula C25H25F2N5O2 and a molecular weight of 465.50 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine
PubChem CID11655657
Molecular FormulaC25H25F2N5O2
Molecular Weight465.50 g/mol
Exact Mass465.20
IUPAC NameN-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine
SMILESCOc1ccc(CNC2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIInChI=1S/C25H25F2N5O2/c1-33-22-6-2-15(14-28-17-8-10-34-11-9-17)12-19(22)24-18-4-7-23(30-25(18)32-31-24)29-21-5-3-16(26)13-20(21)27/h2-7,12-13,17,28H,8-11,14H2,1H3,(H2,29,30,31,32)
InChIKeyBRCMHIOVMHJPCL-UHFFFAOYSA-N
XLogP4.92
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine?
The IUPAC name of N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine (CID 11655657) is N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine.
What is the SMILES notation for N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine?
The canonical SMILES for N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine is COc1ccc(CNC2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12.
What is the InChIKey of N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine?
The InChIKey is BRCMHIOVMHJPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O2/c1-33-22-6-2-15(14-28-17-8-10-34-11-9-17)12-19(22)24-18-4-7-23(30-25(18)32-31-24)29-21-5-3-16(26)13-20(21)27/h2-7,12-13,17,28H,8-11,14H2,1H3,(H2,29,30,31,32).
What are the key properties of N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine?
N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine has a molecular weight of 465.50 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3-[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]-2H-pyrazolo[3,4-b]pyridin-6-amine is sourced from PubChem (CID 11655657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).