(5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one

C46H40Cl2N12O4 — CID 171627476

IUPAC(5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one
SMILESO=C1CCCN1c1cncc(Nc2ncc(Cl)c(N3C(=O)CC[C@@H]3c3cccc(-c4nc(Nc5cncc(N6CCCC6=O)c5)nc(N5C(=O)CC[C@H]5c5ccccc5)c4Cl)c3)n2)c1
InChIInChI=1S/C46H40Cl2N12O4/c47-34-26-51-45(52-30-20-32(24-49-22-30)57-17-5-11-37(57)61)55-43(34)59-36(14-16-39(59)63)28-9-4-10-29(19-28)42-41(48)44(60-35(13-15-40(60)64)27-7-2-1-3-8-27)56-46(54-42)53-31-21-33(25-50-23-31)58-18-6-12-38(58)62/h1-4,7-10,19-26,35-36H,5-6,11-18H2,(H,51,52,55)(H,53,54,56)/t35-,36+/m0/s1
InChIKeyHJSQWORSQPISSP-MPQUPPDSSA-N
MW895.81 g/mol
LogP8.51
Rot. Bonds11

About (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one

(5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one (PubChem CID 171627476) has the molecular formula C46H40Cl2N12O4 and a molecular weight of 895.81 g/mol. Its IUPAC name is (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one
PubChem CID171627476
Molecular FormulaC46H40Cl2N12O4
Molecular Weight895.81 g/mol
Exact Mass894.27
IUPAC Name(5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one
SMILESO=C1CCCN1c1cncc(Nc2ncc(Cl)c(N3C(=O)CC[C@@H]3c3cccc(-c4nc(Nc5cncc(N6CCCC6=O)c5)nc(N5C(=O)CC[C@H]5c5ccccc5)c4Cl)c3)n2)c1
InChIInChI=1S/C46H40Cl2N12O4/c47-34-26-51-45(52-30-20-32(24-49-22-30)57-17-5-11-37(57)61)55-43(34)59-36(14-16-39(59)63)28-9-4-10-29(19-28)42-41(48)44(60-35(13-15-40(60)64)27-7-2-1-3-8-27)56-46(54-42)53-31-21-33(25-50-23-31)58-18-6-12-38(58)62/h1-4,7-10,19-26,35-36H,5-6,11-18H2,(H,51,52,55)(H,53,54,56)/t35-,36+/m0/s1
InChIKeyHJSQWORSQPISSP-MPQUPPDSSA-N
XLogP8.51
TPSA182.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.81
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one with MolForge

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Related Compounds

1-[5-[[5-chloro-4-(3-chlorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627031
1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626958
1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627154
1-[5-[[5-chloro-4-(1-cyclopentylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627453
1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627124
1-[5-[[5-chloro-4-[3-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626848
1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one
CID 171627428
1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626914
1-[5-[[5-chloro-4-(2,4-difluorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;ethane
CID 171626942
1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium
CID 171626913
N-butyl-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]piperidine-3-carboxamide
CID 171627358
2-acetyl-6-[5-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,6-diazaspiro[3.4]octan-7-one
CID 171626992

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one?
The IUPAC name of (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one (CID 171627476) is (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one?
The canonical SMILES for (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one is O=C1CCCN1c1cncc(Nc2ncc(Cl)c(N3C(=O)CC[C@@H]3c3cccc(-c4nc(Nc5cncc(N6CCCC6=O)c5)nc(N5C(=O)CC[C@H]5c5ccccc5)c4Cl)c3)n2)c1.
What is the InChIKey of (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one?
The InChIKey is HJSQWORSQPISSP-MPQUPPDSSA-N. The full InChI is InChI=1S/C46H40Cl2N12O4/c47-34-26-51-45(52-30-20-32(24-49-22-30)57-17-5-11-37(57)61)55-43(34)59-36(14-16-39(59)63)28-9-4-10-29(19-28)42-41(48)44(60-35(13-15-40(60)64)27-7-2-1-3-8-27)56-46(54-42)53-31-21-33(25-50-23-31)58-18-6-12-38(58)62/h1-4,7-10,19-26,35-36H,5-6,11-18H2,(H,51,52,55)(H,53,54,56)/t35-,36+/m0/s1.
What are the key properties of (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one?
(5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one has a molecular weight of 895.81 g/mol, XLogP of 8.51, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 171627476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).