(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine

C23H26N8 — CID 46917630

IUPAC(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine
SMILESCN[C@@H](C)c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5)[nH]4)cn3)cc2)[nH]1
InChIInChI=1S/C23H26N8/c1-14(24-2)21-28-12-19(30-21)15-5-7-16(8-6-15)22-26-10-17(11-27-22)20-13-29-23(31-20)18-4-3-9-25-18/h5-8,10-14,18,24-25H,3-4,9H2,1-2H3,(H,28,30)(H,29,31)/t14-,18-/m0/s1
InChIKeyNNCKMDDAUBUDGA-KSSFIOAISA-N
MW414.52 g/mol
LogP3.63
Rot. Bonds6

About (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine

(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine (PubChem CID 46917630) has the molecular formula C23H26N8 and a molecular weight of 414.52 g/mol. Its IUPAC name is (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine
PubChem CID46917630
Molecular FormulaC23H26N8
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine
SMILESCN[C@@H](C)c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5)[nH]4)cn3)cc2)[nH]1
InChIInChI=1S/C23H26N8/c1-14(24-2)21-28-12-19(30-21)15-5-7-16(8-6-15)22-26-10-17(11-27-22)20-13-29-23(31-20)18-4-3-9-25-18/h5-8,10-14,18,24-25H,3-4,9H2,1-2H3,(H,28,30)(H,29,31)/t14-,18-/m0/s1
InChIKeyNNCKMDDAUBUDGA-KSSFIOAISA-N
XLogP3.63
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine?
The IUPAC name of (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine (CID 46917630) is (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine.
What is the SMILES notation for (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine?
The canonical SMILES for (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine is CN[C@@H](C)c1ncc(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5)[nH]4)cn3)cc2)[nH]1.
What is the InChIKey of (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine?
The InChIKey is NNCKMDDAUBUDGA-KSSFIOAISA-N. The full InChI is InChI=1S/C23H26N8/c1-14(24-2)21-28-12-19(30-21)15-5-7-16(8-6-15)22-26-10-17(11-27-22)20-13-29-23(31-20)18-4-3-9-25-18/h5-8,10-14,18,24-25H,3-4,9H2,1-2H3,(H,28,30)(H,29,31)/t14-,18-/m0/s1.
What are the key properties of (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine?
(1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine has a molecular weight of 414.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-methyl-1-[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]ethanamine is sourced from PubChem (CID 46917630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).