3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one

C50H45Cl2FN10O6 — CID 156868833

IUPAC3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2cc(-c3cccnc3COc3cc(C)n(-c4cc(-c5ccnc(C(C)(C)O)n5)ncc4C)c(=O)c3Cl)nc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ccc(F)cn2)c(Cl)c1=O
InChIInChI=1S/C50H45Cl2FN10O6/c1-26-21-57-35(33-13-15-55-47(59-33)49(5,6)66)19-39(26)62-29(4)17-42(44(52)46(62)65)69-25-38-32(10-9-14-54-38)34-18-37(61-48(60-34)50(7,8)67)36-20-40(27(2)22-58-36)63-28(3)16-41(43(51)45(63)64)68-24-31-12-11-30(53)23-56-31/h9-23,66-67H,24-25H2,1-8H3
InChIKeyGWHVIOXHNXEERN-UHFFFAOYSA-N
MW971.88 g/mol
LogP8.44
Rot. Bonds13

About 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one

3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one (PubChem CID 156868833) has the molecular formula C50H45Cl2FN10O6 and a molecular weight of 971.88 g/mol. Its IUPAC name is 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
PubChem CID156868833
Molecular FormulaC50H45Cl2FN10O6
Molecular Weight971.88 g/mol
Exact Mass970.29
IUPAC Name3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one
SMILESCc1cnc(-c2cc(-c3cccnc3COc3cc(C)n(-c4cc(-c5ccnc(C(C)(C)O)n5)ncc4C)c(=O)c3Cl)nc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ccc(F)cn2)c(Cl)c1=O
InChIInChI=1S/C50H45Cl2FN10O6/c1-26-21-57-35(33-13-15-55-47(59-33)49(5,6)66)19-39(26)62-29(4)17-42(44(52)46(62)65)69-25-38-32(10-9-14-54-38)34-18-37(61-48(60-34)50(7,8)67)36-20-40(27(2)22-58-36)63-28(3)16-41(43(51)45(63)64)68-24-31-12-11-30(53)23-56-31/h9-23,66-67H,24-25H2,1-8H3
InChIKeyGWHVIOXHNXEERN-UHFFFAOYSA-N
XLogP8.44
TPSA206.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.88
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one (CID 156868833) is 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one is Cc1cnc(-c2cc(-c3cccnc3COc3cc(C)n(-c4cc(-c5ccnc(C(C)(C)O)n5)ncc4C)c(=O)c3Cl)nc(C(C)(C)O)n2)cc1-n1c(C)cc(OCc2ccc(F)cn2)c(Cl)c1=O.
What is the InChIKey of 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
The InChIKey is GWHVIOXHNXEERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45Cl2FN10O6/c1-26-21-57-35(33-13-15-55-47(59-33)49(5,6)66)19-39(26)62-29(4)17-42(44(52)46(62)65)69-25-38-32(10-9-14-54-38)34-18-37(61-48(60-34)50(7,8)67)36-20-40(27(2)22-58-36)63-28(3)16-41(43(51)45(63)64)68-24-31-12-11-30(53)23-56-31/h9-23,66-67H,24-25H2,1-8H3.
What are the key properties of 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one?
3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one has a molecular weight of 971.88 g/mol, XLogP of 8.44, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-[6-[2-[[3-chloro-1-[2-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-3-pyridinyl]-2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-5-methyl-4-pyridinyl]-4-[(5-fluoro-2-pyridinyl)methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 156868833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).