2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one

C28H22ClN5O5 — CID 90067439

IUPAC2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)[nH]1
InChIInChI=1S/C28H22ClN5O5/c29-18-11-19-27(34-28(31-19)39-21-13-38-24-20(35)12-37-25(21)24)33-23(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)26-30-10-9-22(36)32-26/h1-11,20-21,24-25,35H,12-13H2,(H,30,32,36)(H,31,33,34)/t20-,21-,24-,25-/m1/s1
InChIKeyWLEQIMHKXOIMEE-OVSMBABESA-N
MW543.97 g/mol
LogP3.60
Rot. Bonds5

About 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one

2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 90067439) has the molecular formula C28H22ClN5O5 and a molecular weight of 543.97 g/mol. Its IUPAC name is 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
PubChem CID90067439
Molecular FormulaC28H22ClN5O5
Molecular Weight543.97 g/mol
Exact Mass543.13
IUPAC Name2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)[nH]1
InChIInChI=1S/C28H22ClN5O5/c29-18-11-19-27(34-28(31-19)39-21-13-38-24-20(35)12-37-25(21)24)33-23(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)26-30-10-9-22(36)32-26/h1-11,20-21,24-25,35H,12-13H2,(H,30,32,36)(H,31,33,34)/t20-,21-,24-,25-/m1/s1
InChIKeyWLEQIMHKXOIMEE-OVSMBABESA-N
XLogP3.60
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.97
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one (CID 90067439) is 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one is O=c1ccnc(-c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)[nH]1.
What is the InChIKey of 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is WLEQIMHKXOIMEE-OVSMBABESA-N. The full InChI is InChI=1S/C28H22ClN5O5/c29-18-11-19-27(34-28(31-19)39-21-13-38-24-20(35)12-37-25(21)24)33-23(18)16-5-1-14(2-6-16)15-3-7-17(8-4-15)26-30-10-9-22(36)32-26/h1-11,20-21,24-25,35H,12-13H2,(H,30,32,36)(H,31,33,34)/t20-,21-,24-,25-/m1/s1.
What are the key properties of 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 543.97 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 90067439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).