2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine

C59H56N10O3 — CID 123365625

IUPAC2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine
SMILESCNc1ccc(-c2cccc(C(C)Nc3cc(-c4cc(-c5cc(-c6cc(NC(C)c7cccc(-c8ccc(N9CCOCC9)nc8)c7)nc(C)n6)cc6c(C)coc56)c5occ(C)c5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C59H56N10O3/c1-34-32-71-58-48(34)24-46(52-28-55(67-38(5)65-52)63-36(3)40-10-8-12-42(22-40)44-14-16-54(60-7)61-30-44)26-50(58)51-27-47(25-49-35(2)33-72-59(49)51)53-29-56(68-39(6)66-53)64-37(4)41-11-9-13-43(23-41)45-15-17-57(62-31-45)69-18-20-70-21-19-69/h8-17,22-33,36-37H,18-21H2,1-7H3,(H,60,61)(H,63,65,67)(H,64,66,68)
InChIKeyRNEBZQJRIRMSKD-UHFFFAOYSA-N
MW953.16 g/mol
LogP13.34
Rot. Bonds13

About 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine

2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine (PubChem CID 123365625) has the molecular formula C59H56N10O3 and a molecular weight of 953.16 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine
PubChem CID123365625
Molecular FormulaC59H56N10O3
Molecular Weight953.16 g/mol
Exact Mass952.45
IUPAC Name2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine
SMILESCNc1ccc(-c2cccc(C(C)Nc3cc(-c4cc(-c5cc(-c6cc(NC(C)c7cccc(-c8ccc(N9CCOCC9)nc8)c7)nc(C)n6)cc6c(C)coc56)c5occ(C)c5c4)nc(C)n3)c2)cn1
InChIInChI=1S/C59H56N10O3/c1-34-32-71-58-48(34)24-46(52-28-55(67-38(5)65-52)63-36(3)40-10-8-12-42(22-40)44-14-16-54(60-7)61-30-44)26-50(58)51-27-47(25-49-35(2)33-72-59(49)51)53-29-56(68-39(6)66-53)64-37(4)41-11-9-13-43(23-41)45-15-17-57(62-31-45)69-18-20-70-21-19-69/h8-17,22-33,36-37H,18-21H2,1-7H3,(H,60,61)(H,63,65,67)(H,64,66,68)
InChIKeyRNEBZQJRIRMSKD-UHFFFAOYSA-N
XLogP13.34
TPSA152.18 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.16
LogP ≤ 513.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-Benzofuran-5-yl-2-(5-pyridin-2-yl-pyrimidin-2-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11431026
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
N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123242362
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 123797772
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127024615
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-(dimethylamino)ethoxy]phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 124018996
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
N-(furan-2-ylmethyl)-6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-methylpyrimidin-4-amine
CID 4663049
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-phenylethyl]pyrimidin-4-amine
CID 70976885

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine (CID 123365625) is 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine is CNc1ccc(-c2cccc(C(C)Nc3cc(-c4cc(-c5cc(-c6cc(NC(C)c7cccc(-c8ccc(N9CCOCC9)nc8)c7)nc(C)n6)cc6c(C)coc56)c5occ(C)c5c4)nc(C)n3)c2)cn1.
What is the InChIKey of 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine?
The InChIKey is RNEBZQJRIRMSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H56N10O3/c1-34-32-71-58-48(34)24-46(52-28-55(67-38(5)65-52)63-36(3)40-10-8-12-42(22-40)44-14-16-54(60-7)61-30-44)26-50(58)51-27-47(25-49-35(2)33-72-59(49)51)53-29-56(68-39(6)66-53)64-37(4)41-11-9-13-43(23-41)45-15-17-57(62-31-45)69-18-20-70-21-19-69/h8-17,22-33,36-37H,18-21H2,1-7H3,(H,60,61)(H,63,65,67)(H,64,66,68).
What are the key properties of 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine?
2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine has a molecular weight of 953.16 g/mol, XLogP of 13.34, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[3-[6-(methylamino)-3-pyridinyl]phenyl]ethyl]-6-[3-methyl-7-[3-methyl-5-[2-methyl-6-[1-[3-(6-morpholin-4-yl-3-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1-benzofuran-7-yl]-1-benzofuran-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 123365625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).