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

C35H37N9O — CID 127035046

IUPAC2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(Cc5nccn5C)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C35H37N9O/c1-23-22-45-32-9-8-28(17-30(23)32)31-18-33(41-25(3)40-31)39-24(2)26-6-5-7-27(16-26)29-19-37-35(38-20-29)44-14-12-43(13-15-44)21-34-36-10-11-42(34)4/h5-11,16-20,22,24H,12-15,21H2,1-4H3,(H,39,40,41)/t24-/m0/s1
InChIKeyNFGYIAPTXBUDBP-DEOSSOPVSA-N
MW599.74 g/mol
LogP6.19
Rot. Bonds8

About 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-[(1-methylimidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 127035046) has the molecular formula C35H37N9O and a molecular weight of 599.74 g/mol. Its IUPAC name is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-[(1-methylimidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
PubChem CID127035046
Molecular FormulaC35H37N9O
Molecular Weight599.74 g/mol
Exact Mass599.31
IUPAC Name2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(Cc5nccn5C)CC4)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C35H37N9O/c1-23-22-45-32-9-8-28(17-30(23)32)31-18-33(41-25(3)40-31)39-24(2)26-6-5-7-27(16-26)29-19-37-35(38-20-29)44-14-12-43(13-15-44)21-34-36-10-11-42(34)4/h5-11,16-20,22,24H,12-15,21H2,1-4H3,(H,39,40,41)/t24-/m0/s1
InChIKeyNFGYIAPTXBUDBP-DEOSSOPVSA-N
XLogP6.19
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-[(1-methylimidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine (CID 127035046) is 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-[(1-methylimidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(Cc5nccn5C)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-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is NFGYIAPTXBUDBP-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H37N9O/c1-23-22-45-32-9-8-28(17-30(23)32)31-18-33(41-25(3)40-31)39-24(2)26-6-5-7-27(16-26)29-19-37-35(38-20-29)44-14-12-43(13-15-44)21-34-36-10-11-42(34)4/h5-11,16-20,22,24H,12-15,21H2,1-4H3,(H,39,40,41)/t24-/m0/s1.
What are the key properties of 2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[3-[2-[4-[(1-methylimidazol-2-yl)methyl]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-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 599.74 g/mol, XLogP of 6.19, 8 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-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127035046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).