3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

C44H42N14O8 — CID 170377049

IUPAC3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCC(Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1)C(=O)N1CCC(c2cc(-c3cc(C4(O)CCN(C)C4=O)on3)nc(-c3ccnc(Nc4ccon4)n3)c2)C1
InChIInChI=1S/C44H42N14O8/c1-24(47-41-45-13-7-29(50-41)27-5-4-6-28(48-27)33-21-35(65-53-33)43(62)11-16-56(2)39(43)60)38(59)58-15-9-25(23-58)26-19-31(30-8-14-46-42(51-30)52-37-10-18-64-55-37)49-32(20-26)34-22-36(66-54-34)44(63)12-17-57(3)40(44)61/h4-8,10,13-14,18-22,24-25,62-63H,9,11-12,15-17,23H2,1-3H3,(H,45,47,50)(H,46,51,52,55)
InChIKeyTVERPWLTVVAADV-UHFFFAOYSA-N
MW894.91 g/mol
LogP3.35
Rot. Bonds12

About 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one

3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 170377049) has the molecular formula C44H42N14O8 and a molecular weight of 894.91 g/mol. Its IUPAC name is 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID170377049
Molecular FormulaC44H42N14O8
Molecular Weight894.91 g/mol
Exact Mass894.33
IUPAC Name3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCC(Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1)C(=O)N1CCC(c2cc(-c3cc(C4(O)CCN(C)C4=O)on3)nc(-c3ccnc(Nc4ccon4)n3)c2)C1
InChIInChI=1S/C44H42N14O8/c1-24(47-41-45-13-7-29(50-41)27-5-4-6-28(48-27)33-21-35(65-53-33)43(62)11-16-56(2)39(43)60)38(59)58-15-9-25(23-58)26-19-31(30-8-14-46-42(51-30)52-37-10-18-64-55-37)49-32(20-26)34-22-36(66-54-34)44(63)12-17-57(3)40(44)61/h4-8,10,13-14,18-22,24-25,62-63H,9,11-12,15-17,23H2,1-3H3,(H,45,47,50)(H,46,51,52,55)
InChIKeyTVERPWLTVVAADV-UHFFFAOYSA-N
XLogP3.35
TPSA280.88 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.91
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one (CID 170377049) is 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is CC(Nc1nccc(-c2cccc(-c3cc(C4(O)CCN(C)C4=O)on3)n2)n1)C(=O)N1CCC(c2cc(-c3cc(C4(O)CCN(C)C4=O)on3)nc(-c3ccnc(Nc4ccon4)n3)c2)C1.
What is the InChIKey of 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is TVERPWLTVVAADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N14O8/c1-24(47-41-45-13-7-29(50-41)27-5-4-6-28(48-27)33-21-35(65-53-33)43(62)11-16-56(2)39(43)60)38(59)58-15-9-25(23-58)26-19-31(30-8-14-46-42(51-30)52-37-10-18-64-55-37)49-32(20-26)34-22-36(66-54-34)44(63)12-17-57(3)40(44)61/h4-8,10,13-14,18-22,24-25,62-63H,9,11-12,15-17,23H2,1-3H3,(H,45,47,50)(H,46,51,52,55).
What are the key properties of 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one?
3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 894.91 g/mol, XLogP of 3.35, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[3-[6-[2-[[1-[3-[2-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]-6-[2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-pyridinyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 170377049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).