3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H52ClN9O4 — CID 172591419

IUPAC3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CCN(CC(=O)N5CCC(Nc6ncc(Cl)c(-c7cccc(-c8ccccc8)c7)n6)CC5)CC4)CC3)cc21
InChIInChI=1S/C46H52ClN9O4/c1-52-40-27-33(10-11-38(40)56(46(52)60)39-12-13-41(57)50-44(39)59)31-14-22-54(23-15-31)36-18-20-53(21-19-36)29-42(58)55-24-16-35(17-25-55)49-45-48-28-37(47)43(51-45)34-9-5-8-32(26-34)30-6-3-2-4-7-30/h2-11,26-28,31,35-36,39H,12-25,29H2,1H3,(H,48,49,51)(H,50,57,59)
InChIKeyPNRZYABCRGJOAR-UHFFFAOYSA-N
MW830.43 g/mol
LogP5.84
Rot. Bonds9

About 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 172591419) has the molecular formula C46H52ClN9O4 and a molecular weight of 830.43 g/mol. Its IUPAC name is 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID172591419
Molecular FormulaC46H52ClN9O4
Molecular Weight830.43 g/mol
Exact Mass829.38
IUPAC Name3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CCN(CC(=O)N5CCC(Nc6ncc(Cl)c(-c7cccc(-c8ccccc8)c7)n6)CC5)CC4)CC3)cc21
InChIInChI=1S/C46H52ClN9O4/c1-52-40-27-33(10-11-38(40)56(46(52)60)39-12-13-41(57)50-44(39)59)31-14-22-54(23-15-31)36-18-20-53(21-19-36)29-42(58)55-24-16-35(17-25-55)49-45-48-28-37(47)43(51-45)34-9-5-8-32(26-34)30-6-3-2-4-7-30/h2-11,26-28,31,35-36,39H,12-25,29H2,1H3,(H,48,49,51)(H,50,57,59)
InChIKeyPNRZYABCRGJOAR-UHFFFAOYSA-N
XLogP5.84
TPSA137.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.43
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 172591419) is 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C4CCN(CC(=O)N5CCC(Nc6ncc(Cl)c(-c7cccc(-c8ccccc8)c7)n6)CC5)CC4)CC3)cc21.
What is the InChIKey of 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is PNRZYABCRGJOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52ClN9O4/c1-52-40-27-33(10-11-38(40)56(46(52)60)39-12-13-41(57)50-44(39)59)31-14-22-54(23-15-31)36-18-20-53(21-19-36)29-42(58)55-24-16-35(17-25-55)49-45-48-28-37(47)43(51-45)34-9-5-8-32(26-34)30-6-3-2-4-7-30/h2-11,26-28,31,35-36,39H,12-25,29H2,1H3,(H,48,49,51)(H,50,57,59).
What are the key properties of 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 830.43 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[1-[2-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 172591419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).