2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one

C29H26ClN5O4 — CID 121458822

IUPAC2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
SMILESC[C@H]1C[C@@H](Oc2nc3nc(-c4ccc(-c5ccc(-c6nccc(=O)[nH]6)cc5)cc4)c(Cl)cc3[nH]2)CO[C@@H]1CO
InChIInChI=1S/C29H26ClN5O4/c1-16-12-21(15-38-24(16)14-36)39-29-32-23-13-22(30)26(34-28(23)35-29)19-6-2-17(3-7-19)18-4-8-20(9-5-18)27-31-11-10-25(37)33-27/h2-11,13,16,21,24,36H,12,14-15H2,1H3,(H,31,33,37)(H,32,34,35)/t16-,21+,24+/m0/s1
InChIKeyMAJOGKJTMYIOGD-VZDNWZCBSA-N
MW544.01 g/mol
LogP4.86
Rot. Bonds6

About 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one

2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one (PubChem CID 121458822) has the molecular formula C29H26ClN5O4 and a molecular weight of 544.01 g/mol. Its IUPAC name is 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
PubChem CID121458822
Molecular FormulaC29H26ClN5O4
Molecular Weight544.01 g/mol
Exact Mass543.17
IUPAC Name2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one
SMILESC[C@H]1C[C@@H](Oc2nc3nc(-c4ccc(-c5ccc(-c6nccc(=O)[nH]6)cc5)cc4)c(Cl)cc3[nH]2)CO[C@@H]1CO
InChIInChI=1S/C29H26ClN5O4/c1-16-12-21(15-38-24(16)14-36)39-29-32-23-13-22(30)26(34-28(23)35-29)19-6-2-17(3-7-19)18-4-8-20(9-5-18)27-31-11-10-25(37)33-27/h2-11,13,16,21,24,36H,12,14-15H2,1H3,(H,31,33,37)(H,32,34,35)/t16-,21+,24+/m0/s1
InChIKeyMAJOGKJTMYIOGD-VZDNWZCBSA-N
XLogP4.86
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-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-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one (CID 121458822) is 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one is C[C@H]1C[C@@H](Oc2nc3nc(-c4ccc(-c5ccc(-c6nccc(=O)[nH]6)cc5)cc4)c(Cl)cc3[nH]2)CO[C@@H]1CO.
What is the InChIKey of 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
The InChIKey is MAJOGKJTMYIOGD-VZDNWZCBSA-N. The full InChI is InChI=1S/C29H26ClN5O4/c1-16-12-21(15-38-24(16)14-36)39-29-32-23-13-22(30)26(34-28(23)35-29)19-6-2-17(3-7-19)18-4-8-20(9-5-18)27-31-11-10-25(37)33-27/h2-11,13,16,21,24,36H,12,14-15H2,1H3,(H,31,33,37)(H,32,34,35)/t16-,21+,24+/m0/s1.
What are the key properties of 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one?
2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one has a molecular weight of 544.01 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 121458822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).