(1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine

C24H30N8 — CID 143630698

IUPAC(1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine
SMILESCCC[C@H](NC)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@H](C)NC)[nH]4)cc3)nc2)[nH]1
InChIInChI=1S/C24H30N8/c1-5-6-19(26-4)24-30-14-21(32-24)18-11-27-23(28-12-18)17-9-7-16(8-10-17)20-13-29-22(31-20)15(2)25-3/h7-15,19,25-26H,5-6H2,1-4H3,(H,29,31)(H,30,32)/t15-,19-/m0/s1
InChIKeyJAKATIANDSHMBG-KXBFYZLASA-N
MW430.56 g/mol
LogP4.26
Rot. Bonds9

About (1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine

(1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine (PubChem CID 143630698) has the molecular formula C24H30N8 and a molecular weight of 430.56 g/mol. Its IUPAC name is (1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine
PubChem CID143630698
Molecular FormulaC24H30N8
Molecular Weight430.56 g/mol
Exact Mass430.26
IUPAC Name(1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine
SMILESCCC[C@H](NC)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@H](C)NC)[nH]4)cc3)nc2)[nH]1
InChIInChI=1S/C24H30N8/c1-5-6-19(26-4)24-30-14-21(32-24)18-11-27-23(28-12-18)17-9-7-16(8-10-17)20-13-29-22(31-20)15(2)25-3/h7-15,19,25-26H,5-6H2,1-4H3,(H,29,31)(H,30,32)/t15-,19-/m0/s1
InChIKeyJAKATIANDSHMBG-KXBFYZLASA-N
XLogP4.26
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine?
The IUPAC name of (1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine (CID 143630698) is (1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine.
What is the SMILES notation for (1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine?
The canonical SMILES for (1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine is CCC[C@H](NC)c1ncc(-c2cnc(-c3ccc(-c4cnc([C@H](C)NC)[nH]4)cc3)nc2)[nH]1.
What is the InChIKey of (1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine?
The InChIKey is JAKATIANDSHMBG-KXBFYZLASA-N. The full InChI is InChI=1S/C24H30N8/c1-5-6-19(26-4)24-30-14-21(32-24)18-11-27-23(28-12-18)17-9-7-16(8-10-17)20-13-29-22(31-20)15(2)25-3/h7-15,19,25-26H,5-6H2,1-4H3,(H,29,31)(H,30,32)/t15-,19-/m0/s1.
What are the key properties of (1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine?
(1S)-N-methyl-1-[5-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine has a molecular weight of 430.56 g/mol, XLogP of 4.26, 9 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-[2-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]butan-1-amine is sourced from PubChem (CID 143630698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).