4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one

C44H43Cl2FN8O5 — CID 134491084

IUPAC4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one
SMILESCC[C@H](c1cccc(Cl)c1)n1ccc(-c2ccnc(N[C@H]3CC[C@H](Oc4cc(-c5ccn([C@H](CO)c6ccc(Cl)c(F)c6)c(=O)c5)nc(NCC5COC5)n4)C3)n2)cc1=O
InChIInChI=1S/C44H43Cl2FN8O5/c1-2-38(29-4-3-5-31(45)16-29)54-14-11-27(18-41(54)57)36-10-13-48-43(51-36)50-32-7-8-33(20-32)60-40-21-37(52-44(53-40)49-22-26-24-59-25-26)28-12-15-55(42(58)19-28)39(23-56)30-6-9-34(46)35(47)17-30/h3-6,9-19,21,26,32-33,38-39,56H,2,7-8,20,22-25H2,1H3,(H,48,50,51)(H,49,52,53)/t32-,33-,38+,39+/m0/s1
InChIKeyPRRNSGBBCFWVHC-KDIYLBNQSA-N
MW853.78 g/mol
LogP7.42
Rot. Bonds15

About 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one

4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one (PubChem CID 134491084) has the molecular formula C44H43Cl2FN8O5 and a molecular weight of 853.78 g/mol. Its IUPAC name is 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one.

Molecular Properties

Compound Name4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one
PubChem CID134491084
Molecular FormulaC44H43Cl2FN8O5
Molecular Weight853.78 g/mol
Exact Mass852.27
IUPAC Name4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one
SMILESCC[C@H](c1cccc(Cl)c1)n1ccc(-c2ccnc(N[C@H]3CC[C@H](Oc4cc(-c5ccn([C@H](CO)c6ccc(Cl)c(F)c6)c(=O)c5)nc(NCC5COC5)n4)C3)n2)cc1=O
InChIInChI=1S/C44H43Cl2FN8O5/c1-2-38(29-4-3-5-31(45)16-29)54-14-11-27(18-41(54)57)36-10-13-48-43(51-36)50-32-7-8-33(20-32)60-40-21-37(52-44(53-40)49-22-26-24-59-25-26)28-12-15-55(42(58)19-28)39(23-56)30-6-9-34(46)35(47)17-30/h3-6,9-19,21,26,32-33,38-39,56H,2,7-8,20,22-25H2,1H3,(H,48,50,51)(H,49,52,53)/t32-,33-,38+,39+/m0/s1
InChIKeyPRRNSGBBCFWVHC-KDIYLBNQSA-N
XLogP7.42
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.78
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one?
The IUPAC name of 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one (CID 134491084) is 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one.
What is the SMILES notation for 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one?
The canonical SMILES for 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one is CC[C@H](c1cccc(Cl)c1)n1ccc(-c2ccnc(N[C@H]3CC[C@H](Oc4cc(-c5ccn([C@H](CO)c6ccc(Cl)c(F)c6)c(=O)c5)nc(NCC5COC5)n4)C3)n2)cc1=O.
What is the InChIKey of 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one?
The InChIKey is PRRNSGBBCFWVHC-KDIYLBNQSA-N. The full InChI is InChI=1S/C44H43Cl2FN8O5/c1-2-38(29-4-3-5-31(45)16-29)54-14-11-27(18-41(54)57)36-10-13-48-43(51-36)50-32-7-8-33(20-32)60-40-21-37(52-44(53-40)49-22-26-24-59-25-26)28-12-15-55(42(58)19-28)39(23-56)30-6-9-34(46)35(47)17-30/h3-6,9-19,21,26,32-33,38-39,56H,2,7-8,20,22-25H2,1H3,(H,48,50,51)(H,49,52,53)/t32-,33-,38+,39+/m0/s1.
What are the key properties of 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one?
4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one has a molecular weight of 853.78 g/mol, XLogP of 7.42, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one is sourced from PubChem (CID 134491084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).