(2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide

C46H53ClF2N11O7P — CID 167146462

IUPAC(2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCOc1cc(N2CCC(NCCNCC(=O)N3CC(F)(F)C[C@H]3C(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C46H53ClF2N11O7P/c1-67-37-21-28(11-12-33(37)55-45-52-23-31(47)41(57-45)53-34-8-4-5-10-38(34)68(2,3)66)58-19-15-27(16-20-58)51-18-17-50-24-40(62)60-26-46(48,49)22-36(60)43(64)54-32-9-6-7-29-30(32)25-59(44(29)65)35-13-14-39(61)56-42(35)63/h4-12,21,23,27,35-36,50-51H,13-20,22,24-26H2,1-3H3,(H,54,64)(H,56,61,63)(H2,52,53,55,57)/t35?,36-/m0/s1
InChIKeyDMASZDLIZZDQQX-UHBYFKDRSA-N
MW976.42 g/mol
LogP4.66
Rot. Bonds16

About (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide

(2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 167146462) has the molecular formula C46H53ClF2N11O7P and a molecular weight of 976.42 g/mol. Its IUPAC name is (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID167146462
Molecular FormulaC46H53ClF2N11O7P
Molecular Weight976.42 g/mol
Exact Mass975.35
IUPAC Name(2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCOc1cc(N2CCC(NCCNCC(=O)N3CC(F)(F)C[C@H]3C(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C46H53ClF2N11O7P/c1-67-37-21-28(11-12-33(37)55-45-52-23-31(47)41(57-45)53-34-8-4-5-10-38(34)68(2,3)66)58-19-15-27(16-20-58)51-18-17-50-24-40(62)60-26-46(48,49)22-36(60)43(64)54-32-9-6-7-29-30(32)25-59(44(29)65)35-13-14-39(61)56-42(35)63/h4-12,21,23,27,35-36,50-51H,13-20,22,24-26H2,1-3H3,(H,54,64)(H,56,61,63)(H2,52,53,55,57)/t35?,36-/m0/s1
InChIKeyDMASZDLIZZDQQX-UHBYFKDRSA-N
XLogP4.66
TPSA219.33 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.42
LogP ≤ 54.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide (CID 167146462) is (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide is COc1cc(N2CCC(NCCNCC(=O)N3CC(F)(F)C[C@H]3C(=O)Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is DMASZDLIZZDQQX-UHBYFKDRSA-N. The full InChI is InChI=1S/C46H53ClF2N11O7P/c1-67-37-21-28(11-12-33(37)55-45-52-23-31(47)41(57-45)53-34-8-4-5-10-38(34)68(2,3)66)58-19-15-27(16-20-58)51-18-17-50-24-40(62)60-26-46(48,49)22-36(60)43(64)54-32-9-6-7-29-30(32)25-59(44(29)65)35-13-14-39(61)56-42(35)63/h4-12,21,23,27,35-36,50-51H,13-20,22,24-26H2,1-3H3,(H,54,64)(H,56,61,63)(H2,52,53,55,57)/t35?,36-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide?
(2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 976.42 g/mol, XLogP of 4.66, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 167146462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).