(1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine

C25H28N6 — CID 58490733

IUPAC(1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine
SMILESCN[C@@H](C)c1ncc(-c2ccc(-c3ncc(C4=CN=C(C5CCCC5)C4)cn3)cc2)[nH]1
InChIInChI=1S/C25H28N6/c1-16(26-2)24-30-15-23(31-24)18-7-9-19(10-8-18)25-28-13-21(14-29-25)20-11-22(27-12-20)17-5-3-4-6-17/h7-10,12-17,26H,3-6,11H2,1-2H3,(H,30,31)/t16-/m0/s1
InChIKeyVWOPQUVJNRATHR-INIZCTEOSA-N
MW412.54 g/mol
LogP5.19
Rot. Bonds6

About (1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine

(1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine (PubChem CID 58490733) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is (1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine
PubChem CID58490733
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name(1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine
SMILESCN[C@@H](C)c1ncc(-c2ccc(-c3ncc(C4=CN=C(C5CCCC5)C4)cn3)cc2)[nH]1
InChIInChI=1S/C25H28N6/c1-16(26-2)24-30-15-23(31-24)18-7-9-19(10-8-18)25-28-13-21(14-29-25)20-11-22(27-12-20)17-5-3-4-6-17/h7-10,12-17,26H,3-6,11H2,1-2H3,(H,30,31)/t16-/m0/s1
InChIKeyVWOPQUVJNRATHR-INIZCTEOSA-N
XLogP5.19
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490526
3-(2-cyclopentyl-3H-pyrrol-4-yl)-6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridazine
CID 58490855
1-[5-(4-cyclohexylphenyl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 82305684
methyl N-[(2S)-3-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(methylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 157139792
3-(2-cyclopentyl-3H-pyrrol-4-yl)-7-[5-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]quinoline
CID 58257351
1-[(2S)-2-[5-[4-[4-[2-[(1S)-1-(methylamino)ethyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 59386211
N-(cyclobutylmethyl)-1-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethanamine
CID 102970600
tert-butyl (2S)-2-[5-[2-[4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 71125759
methyl (3R)-4-oxo-3-phenyl-4-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butanoate
CID 158094160
(1S)-1-cyclohexyl-N-(cyclopropylmethyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]methanamine
CID 67214443

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine?
The IUPAC name of (1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine (CID 58490733) is (1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine.
What is the SMILES notation for (1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine?
The canonical SMILES for (1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine is CN[C@@H](C)c1ncc(-c2ccc(-c3ncc(C4=CN=C(C5CCCC5)C4)cn3)cc2)[nH]1.
What is the InChIKey of (1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine?
The InChIKey is VWOPQUVJNRATHR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28N6/c1-16(26-2)24-30-15-23(31-24)18-7-9-19(10-8-18)25-28-13-21(14-29-25)20-11-22(27-12-20)17-5-3-4-6-17/h7-10,12-17,26H,3-6,11H2,1-2H3,(H,30,31)/t16-/m0/s1.
What are the key properties of (1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine?
(1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine has a molecular weight of 412.54 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[4-[5-(2-cyclopentyl-3H-pyrrol-4-yl)pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 58490733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).