4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine

C32H31N7O2 — CID 118623414

IUPAC4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCOc1ccc(Cn2c(-c3ccc(Oc4ccnc5[nH]nc(N[C@@H]6CCCNC6)c45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C32H31N7O2/c1-40-24-12-8-21(9-13-24)20-39-27-7-3-2-6-26(27)36-32(39)22-10-14-25(15-11-22)41-28-16-18-34-30-29(28)31(38-37-30)35-23-5-4-17-33-19-23/h2-3,6-16,18,23,33H,4-5,17,19-20H2,1H3,(H2,34,35,37,38)/t23-/m1/s1
InChIKeyYOPPLXTUIHDFDR-HSZRJFAPSA-N
MW545.65 g/mol
LogP5.99
Rot. Bonds8

About 4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine

4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 118623414) has the molecular formula C32H31N7O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound Name4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID118623414
Molecular FormulaC32H31N7O2
Molecular Weight545.65 g/mol
Exact Mass545.25
IUPAC Name4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCOc1ccc(Cn2c(-c3ccc(Oc4ccnc5[nH]nc(N[C@@H]6CCCNC6)c45)cc3)nc3ccccc32)cc1
InChIInChI=1S/C32H31N7O2/c1-40-24-12-8-21(9-13-24)20-39-27-7-3-2-6-26(27)36-32(39)22-10-14-25(15-11-22)41-28-16-18-34-30-29(28)31(38-37-30)35-23-5-4-17-33-19-23/h2-3,6-16,18,23,33H,4-5,17,19-20H2,1H3,(H2,34,35,37,38)/t23-/m1/s1
InChIKeyYOPPLXTUIHDFDR-HSZRJFAPSA-N
XLogP5.99
TPSA101.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of 4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine (CID 118623414) is 4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for 4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for 4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine is COc1ccc(Cn2c(-c3ccc(Oc4ccnc5[nH]nc(N[C@@H]6CCCNC6)c45)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is YOPPLXTUIHDFDR-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H31N7O2/c1-40-24-12-8-21(9-13-24)20-39-27-7-3-2-6-26(27)36-32(39)22-10-14-25(15-11-22)41-28-16-18-34-30-29(28)31(38-37-30)35-23-5-4-17-33-19-23/h2-3,6-16,18,23,33H,4-5,17,19-20H2,1H3,(H2,34,35,37,38)/t23-/m1/s1.
What are the key properties of 4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine?
4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 545.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]phenoxy]-N-[(3R)-piperidin-3-yl]-1H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 118623414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).