16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione

C47H42F2N12O5 — CID 154688485

IUPAC16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)c6ccc7c(c6)/N=N\c6cc8c(cc6CC7)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C47H42F2N12O5/c1-24(2)60-25(3)52-42-33(48)17-30(19-38(42)60)41-34(49)22-51-47(55-41)53-39-10-4-26(21-50-39)23-58-12-14-59(15-13-58)44(64)29-8-6-27-5-7-28-16-31-32(20-36(28)57-56-35(27)18-29)46(66)61(45(31)65)37-9-11-40(62)54-43(37)63/h4,6,8,10,16-22,24,37H,5,7,9,11-15,23H2,1-3H3,(H,54,62,63)(H,50,51,53,55)/b57-56-
InChIKeyIUMQTKBAKLGOSO-BWQZGDHCSA-N
MW892.93 g/mol
LogP6.67
Rot. Bonds8

About 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione

16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione (PubChem CID 154688485) has the molecular formula C47H42F2N12O5 and a molecular weight of 892.93 g/mol. Its IUPAC name is 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione.

Molecular Properties

Compound Name16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione
PubChem CID154688485
Molecular FormulaC47H42F2N12O5
Molecular Weight892.93 g/mol
Exact Mass892.34
IUPAC Name16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)c6ccc7c(c6)/N=N\c6cc8c(cc6CC7)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C47H42F2N12O5/c1-24(2)60-25(3)52-42-33(48)17-30(19-38(42)60)41-34(49)22-51-47(55-41)53-39-10-4-26(21-50-39)23-58-12-14-59(15-13-58)44(64)29-8-6-27-5-7-28-16-31-32(20-36(28)57-56-35(27)18-29)46(66)61(45(31)65)37-9-11-40(62)54-43(37)63/h4,6,8,10,16-22,24,37H,5,7,9,11-15,23H2,1-3H3,(H,54,62,63)(H,50,51,53,55)/b57-56-
InChIKeyIUMQTKBAKLGOSO-BWQZGDHCSA-N
XLogP6.67
TPSA200.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.93
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione?
The IUPAC name of 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione (CID 154688485) is 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione.
What is the SMILES notation for 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione?
The canonical SMILES for 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)c6ccc7c(c6)/N=N\c6cc8c(cc6CC7)C(=O)N(C6CCC(=O)NC6=O)C8=O)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione?
The InChIKey is IUMQTKBAKLGOSO-BWQZGDHCSA-N. The full InChI is InChI=1S/C47H42F2N12O5/c1-24(2)60-25(3)52-42-33(48)17-30(19-38(42)60)41-34(49)22-51-47(55-41)53-39-10-4-26(21-50-39)23-58-12-14-59(15-13-58)44(64)29-8-6-27-5-7-28-16-31-32(20-36(28)57-56-35(27)18-29)46(66)61(45(31)65)37-9-11-40(62)54-43(37)63/h4,6,8,10,16-22,24,37H,5,7,9,11-15,23H2,1-3H3,(H,54,62,63)(H,50,51,53,55)/b57-56-.
What are the key properties of 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione?
16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione has a molecular weight of 892.93 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,6-dioxopiperidin-3-yl)-6-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carbonyl]-2,3,16-triazatetracyclo[10.7.0.04,9.014,18]nonadeca-1(19),2,4(9),5,7,12,14(18)-heptaene-15,17-dione is sourced from PubChem (CID 154688485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).