2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine

C36H42N8O2 — CID 127035050

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCN5CCOCC5)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C36H42N8O2/c1-25-24-46-34-8-7-30(20-32(25)34)33-21-35(41-27(3)40-33)39-26(2)28-5-4-6-29(19-28)31-22-37-36(38-23-31)44-13-11-42(12-14-44)9-10-43-15-17-45-18-16-43/h4-8,19-24,26H,9-18H2,1-3H3,(H,39,40,41)/t26-/m0/s1
InChIKeyAHMGIBDZNJAKJJ-SANMLTNESA-N
MW618.79 g/mol
LogP5.59
Rot. Bonds9

About 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine

2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 127035050) has the molecular formula C36H42N8O2 and a molecular weight of 618.79 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
PubChem CID127035050
Molecular FormulaC36H42N8O2
Molecular Weight618.79 g/mol
Exact Mass618.34
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCN5CCOCC5)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C36H42N8O2/c1-25-24-46-34-8-7-30(20-32(25)34)33-21-35(41-27(3)40-33)39-26(2)28-5-4-6-29(19-28)31-22-37-36(38-23-31)44-13-11-42(12-14-44)9-10-43-15-17-45-18-16-43/h4-8,19-24,26H,9-18H2,1-3H3,(H,39,40,41)/t26-/m0/s1
InChIKeyAHMGIBDZNJAKJJ-SANMLTNESA-N
XLogP5.59
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine (CID 127035050) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(CCN5CCOCC5)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is AHMGIBDZNJAKJJ-SANMLTNESA-N. The full InChI is InChI=1S/C36H42N8O2/c1-25-24-46-34-8-7-30(20-32(25)34)33-21-35(41-27(3)40-33)39-26(2)28-5-4-6-29(19-28)31-22-37-36(38-23-31)44-13-11-42(12-14-44)9-10-43-15-17-45-18-16-43/h4-8,19-24,26H,9-18H2,1-3H3,(H,39,40,41)/t26-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 618.79 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127035050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).