(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one

C32H36Cl2FN5O4 — CID 135282597

IUPAC(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
SMILESCCC(O)(CN1CCN(C)CC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C32H36Cl2FN5O4/c1-3-31(42,20-39-11-9-38(2)10-12-39)22-14-26-29(27(35)15-22)32(44-25-8-13-43-19-25,21-4-6-23(33)7-5-21)40(30(26)41)18-28-36-16-24(34)17-37-28/h4-7,14-17,25,42H,3,8-13,18-20H2,1-2H3/t25-,31?,32+/m0/s1
InChIKeyUWEXKSFZEKXFGI-LOKXLOOWSA-N
MW644.58 g/mol
LogP4.43
Rot. Bonds9

About (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (PubChem CID 135282597) has the molecular formula C32H36Cl2FN5O4 and a molecular weight of 644.58 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
PubChem CID135282597
Molecular FormulaC32H36Cl2FN5O4
Molecular Weight644.58 g/mol
Exact Mass643.21
IUPAC Name(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one
SMILESCCC(O)(CN1CCN(C)CC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C32H36Cl2FN5O4/c1-3-31(42,20-39-11-9-38(2)10-12-39)22-14-26-29(27(35)15-22)32(44-25-8-13-43-19-25,21-4-6-23(33)7-5-21)40(30(26)41)18-28-36-16-24(34)17-37-28/h4-7,14-17,25,42H,3,8-13,18-20H2,1-2H3/t25-,31?,32+/m0/s1
InChIKeyUWEXKSFZEKXFGI-LOKXLOOWSA-N
XLogP4.43
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The IUPAC name of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one (CID 135282597) is (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is CCC(O)(CN1CCN(C)CC1)c1cc(F)c2c(c1)C(=O)N(Cc1ncc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
The InChIKey is UWEXKSFZEKXFGI-LOKXLOOWSA-N. The full InChI is InChI=1S/C32H36Cl2FN5O4/c1-3-31(42,20-39-11-9-38(2)10-12-39)22-14-26-29(27(35)15-22)32(44-25-8-13-43-19-25,21-4-6-23(33)7-5-21)40(30(26)41)18-28-36-16-24(34)17-37-28/h4-7,14-17,25,42H,3,8-13,18-20H2,1-2H3/t25-,31?,32+/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one?
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one has a molecular weight of 644.58 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[2-hydroxy-1-(4-methylpiperazin-1-yl)butan-2-yl]-3-[(3S)-oxolan-3-yl]oxyisoindol-1-one is sourced from PubChem (CID 135282597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).