1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine

C28H30Cl2N8O — CID 143489723

IUPAC1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine
SMILESCN.Nc1ccc(Cl)cc1CNC(=O)N[C@@H](CCc1ccccc1)c1nc(-c2ccc3cn[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C27H25Cl2N7O.CH5N/c28-20-9-10-21(30)19(12-20)14-31-27(37)33-22(11-6-16-4-2-1-3-5-16)26-34-24(25(29)35-26)17-7-8-18-15-32-36-23(18)13-17;1-2/h1-5,7-10,12-13,15,22H,6,11,14,30H2,(H,32,36)(H,34,35)(H2,31,33,37);2H2,1H3/t22-;/m0./s1
InChIKeyADPBSMMKOHPLLR-FTBISJDPSA-N
MW565.51 g/mol
LogP5.59
Rot. Bonds8

About 1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine

1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine (PubChem CID 143489723) has the molecular formula C28H30Cl2N8O and a molecular weight of 565.51 g/mol. Its IUPAC name is 1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine.

Molecular Properties

Compound Name1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine
PubChem CID143489723
Molecular FormulaC28H30Cl2N8O
Molecular Weight565.51 g/mol
Exact Mass564.19
IUPAC Name1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine
SMILESCN.Nc1ccc(Cl)cc1CNC(=O)N[C@@H](CCc1ccccc1)c1nc(-c2ccc3cn[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C27H25Cl2N7O.CH5N/c28-20-9-10-21(30)19(12-20)14-31-27(37)33-22(11-6-16-4-2-1-3-5-16)26-34-24(25(29)35-26)17-7-8-18-15-32-36-23(18)13-17;1-2/h1-5,7-10,12-13,15,22H,6,11,14,30H2,(H,32,36)(H,34,35)(H2,31,33,37);2H2,1H3/t22-;/m0./s1
InChIKeyADPBSMMKOHPLLR-FTBISJDPSA-N
XLogP5.59
TPSA150.53 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine?
The IUPAC name of 1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine (CID 143489723) is 1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine.
What is the SMILES notation for 1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine?
The canonical SMILES for 1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine is CN.Nc1ccc(Cl)cc1CNC(=O)N[C@@H](CCc1ccccc1)c1nc(-c2ccc3cn[nH]c3c2)c(Cl)[nH]1.
What is the InChIKey of 1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine?
The InChIKey is ADPBSMMKOHPLLR-FTBISJDPSA-N. The full InChI is InChI=1S/C27H25Cl2N7O.CH5N/c28-20-9-10-21(30)19(12-20)14-31-27(37)33-22(11-6-16-4-2-1-3-5-16)26-34-24(25(29)35-26)17-7-8-18-15-32-36-23(18)13-17;1-2/h1-5,7-10,12-13,15,22H,6,11,14,30H2,(H,32,36)(H,34,35)(H2,31,33,37);2H2,1H3/t22-;/m0./s1.
What are the key properties of 1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine?
1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine has a molecular weight of 565.51 g/mol, XLogP of 5.59, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-chlorophenyl)methyl]-3-[(1S)-1-[5-chloro-4-(1H-indazol-6-yl)-1H-imidazol-2-yl]-3-phenylpropyl]urea;methanamine is sourced from PubChem (CID 143489723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).