5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide

C50H44N10O3 — CID 123962217

IUPAC5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCc1nc(NC(C)c2cccc(-c3cnn(-c4cc(-c5cc(NC(C)c6cccc(-c7cncc(C(N)=O)c7)c6)nc(C)n5)cc5c(C)coc45)c3)c2)cc(-c2cccc(O)c2)n1
InChIInChI=1S/C50H44N10O3/c1-28-27-63-49-43(28)19-38(45-22-48(59-32(5)57-45)55-29(2)33-9-6-11-35(15-33)39-17-40(50(51)62)24-52-23-39)20-46(49)60-26-41(25-53-60)36-12-7-10-34(16-36)30(3)54-47-21-44(56-31(4)58-47)37-13-8-14-42(61)18-37/h6-27,29-30,61H,1-5H3,(H2,51,62)(H,54,56,58)(H,55,57,59)
InChIKeyUFAWMZBNZVPAOM-UHFFFAOYSA-N
MW832.97 g/mol
LogP10.34
Rot. Bonds12

About 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide

5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide (PubChem CID 123962217) has the molecular formula C50H44N10O3 and a molecular weight of 832.97 g/mol. Its IUPAC name is 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
PubChem CID123962217
Molecular FormulaC50H44N10O3
Molecular Weight832.97 g/mol
Exact Mass832.36
IUPAC Name5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCc1nc(NC(C)c2cccc(-c3cnn(-c4cc(-c5cc(NC(C)c6cccc(-c7cncc(C(N)=O)c7)c6)nc(C)n5)cc5c(C)coc45)c3)c2)cc(-c2cccc(O)c2)n1
InChIInChI=1S/C50H44N10O3/c1-28-27-63-49-43(28)19-38(45-22-48(59-32(5)57-45)55-29(2)33-9-6-11-35(15-33)39-17-40(50(51)62)24-52-23-39)20-46(49)60-26-41(25-53-60)36-12-7-10-34(16-36)30(3)54-47-21-44(56-31(4)58-47)37-13-8-14-42(61)18-37/h6-27,29-30,61H,1-5H3,(H2,51,62)(H,54,56,58)(H,55,57,59)
InChIKeyUFAWMZBNZVPAOM-UHFFFAOYSA-N
XLogP10.34
TPSA182.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.97
LogP ≤ 510.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-(1-benzofuran-5-yl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
CID 70977633
N-[(1R)-1-[4-fluoro-3-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70977662
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 127024757
6-(3-ethyl-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977659
N-[1-[3-[(2,5-dimethylpyrazol-3-yl)methoxy]phenyl]ethyl]-6-(3-ethyl-1-benzofuran-5-yl)-2-methylpyrimidin-4-amine
CID 123405276
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine
CID 127024725
6-(7-fluoro-3-methyl-1-benzofuran-5-yl)-2-methyl-N-[1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
CID 70977047
N-[(1S)-1-[3-[2-(furan-2-ylmethylamino)pyrimidin-5-yl]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70977072
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]ethyl]pyrimidin-4-amine
CID 70977075
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1R)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]pyrimidin-4-amine
CID 70977094
1-[5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-pyridinyl]ethanone
CID 70977109
6-(7-fluoro-1-benzofuran-5-yl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977525

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide (CID 123962217) is 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide is Cc1nc(NC(C)c2cccc(-c3cnn(-c4cc(-c5cc(NC(C)c6cccc(-c7cncc(C(N)=O)c7)c6)nc(C)n5)cc5c(C)coc45)c3)c2)cc(-c2cccc(O)c2)n1.
What is the InChIKey of 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is UFAWMZBNZVPAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N10O3/c1-28-27-63-49-43(28)19-38(45-22-48(59-32(5)57-45)55-29(2)33-9-6-11-35(15-33)39-17-40(50(51)62)24-52-23-39)20-46(49)60-26-41(25-53-60)36-12-7-10-34(16-36)30(3)54-47-21-44(56-31(4)58-47)37-13-8-14-42(61)18-37/h6-27,29-30,61H,1-5H3,(H2,51,62)(H,54,56,58)(H,55,57,59).
What are the key properties of 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 832.97 g/mol, XLogP of 10.34, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[[6-[7-[4-[3-[1-[[6-(3-hydroxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyrazol-1-yl]-3-methyl-1-benzofuran-5-yl]-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 123962217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).