4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine

C30H26N8O — CID 66731904

IUPAC4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
SMILESc1cnc(Oc2ccc(Nc3nnc(N4CCCCC4)c4ccccc34)cc2)c(-c2ccnc3[nH]ncc23)c1
InChIInChI=1S/C30H26N8O/c1-4-17-38(18-5-1)29-24-8-3-2-7-23(24)28(36-37-29)34-20-10-12-21(13-11-20)39-30-25(9-6-15-32-30)22-14-16-31-27-26(22)19-33-35-27/h2-3,6-16,19H,1,4-5,17-18H2,(H,34,36)(H,31,33,35)
InChIKeyCTKJYEKKIDJDOX-UHFFFAOYSA-N
MW514.59 g/mol
LogP6.49
Rot. Bonds6

About 4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine

4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine (PubChem CID 66731904) has the molecular formula C30H26N8O and a molecular weight of 514.59 g/mol. Its IUPAC name is 4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
PubChem CID66731904
Molecular FormulaC30H26N8O
Molecular Weight514.59 g/mol
Exact Mass514.22
IUPAC Name4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
SMILESc1cnc(Oc2ccc(Nc3nnc(N4CCCCC4)c4ccccc34)cc2)c(-c2ccnc3[nH]ncc23)c1
InChIInChI=1S/C30H26N8O/c1-4-17-38(18-5-1)29-24-8-3-2-7-23(24)28(36-37-29)34-20-10-12-21(13-11-20)39-30-25(9-6-15-32-30)22-14-16-31-27-26(22)19-33-35-27/h2-3,6-16,19H,1,4-5,17-18H2,(H,34,36)(H,31,33,35)
InChIKeyCTKJYEKKIDJDOX-UHFFFAOYSA-N
XLogP6.49
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
The IUPAC name of 4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine (CID 66731904) is 4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine is c1cnc(Oc2ccc(Nc3nnc(N4CCCCC4)c4ccccc34)cc2)c(-c2ccnc3[nH]ncc23)c1.
What is the InChIKey of 4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
The InChIKey is CTKJYEKKIDJDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O/c1-4-17-38(18-5-1)29-24-8-3-2-7-23(24)28(36-37-29)34-20-10-12-21(13-11-20)39-30-25(9-6-15-32-30)22-14-16-31-27-26(22)19-33-35-27/h2-3,6-16,19H,1,4-5,17-18H2,(H,34,36)(H,31,33,35).
What are the key properties of 4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine has a molecular weight of 514.59 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-N-[4-[[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2-pyridinyl]oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 66731904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).