5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride

C30H30Cl2N6O2 — CID 44535734

IUPAC5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride
SMILESCC(C)(CNCc1cccc(Oc2ccccc2)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.Cl
InChIInChI=1S/C30H29ClN6O2.ClH/c1-30(2,18-33-17-19-7-6-10-22(15-19)39-21-8-4-3-5-9-21)28-36-26(20-11-12-23(31)25(38)16-20)27(37-28)24-13-14-34-29(32)35-24;/h3-16,33,38H,17-18H2,1-2H3,(H,36,37)(H2,32,34,35);1H
InChIKeyNYTULQJJLHCVEE-UHFFFAOYSA-N
MW577.52 g/mol
LogP6.76
Rot. Bonds9

About 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride

5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride (PubChem CID 44535734) has the molecular formula C30H30Cl2N6O2 and a molecular weight of 577.52 g/mol. Its IUPAC name is 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride.

Molecular Properties

Compound Name5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride
PubChem CID44535734
Molecular FormulaC30H30Cl2N6O2
Molecular Weight577.52 g/mol
Exact Mass576.18
IUPAC Name5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride
SMILESCC(C)(CNCc1cccc(Oc2ccccc2)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.Cl
InChIInChI=1S/C30H29ClN6O2.ClH/c1-30(2,18-33-17-19-7-6-10-22(15-19)39-21-8-4-3-5-9-21)28-36-26(20-11-12-23(31)25(38)16-20)27(37-28)24-13-14-34-29(32)35-24;/h3-16,33,38H,17-18H2,1-2H3,(H,36,37)(H2,32,34,35);1H
InChIKeyNYTULQJJLHCVEE-UHFFFAOYSA-N
XLogP6.76
TPSA121.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.52
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride?
The IUPAC name of 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride (CID 44535734) is 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride.
What is the SMILES notation for 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride?
The canonical SMILES for 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride is CC(C)(CNCc1cccc(Oc2ccccc2)c1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1.Cl.
What is the InChIKey of 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride?
The InChIKey is NYTULQJJLHCVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O2.ClH/c1-30(2,18-33-17-19-7-6-10-22(15-19)39-21-8-4-3-5-9-21)28-36-26(20-11-12-23(31)25(38)16-20)27(37-28)24-13-14-34-29(32)35-24;/h3-16,33,38H,17-18H2,1-2H3,(H,36,37)(H2,32,34,35);1H.
What are the key properties of 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride?
5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride has a molecular weight of 577.52 g/mol, XLogP of 6.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-aminopyrimidin-4-yl)-2-[2-methyl-1-[(3-phenoxyphenyl)methylamino]propan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride is sourced from PubChem (CID 44535734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).