1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea

C28H27Cl2N7OS — CID 24765061

IUPAC1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea
SMILESCSCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C28H27Cl2N7OS/c1-39-15-18-7-9-20(29)12-19(18)14-32-28(38)33-23(11-16-5-3-2-4-6-16)27-34-24(25(30)35-27)17-8-10-21-22(13-17)36-37-26(21)31/h2-10,12-13,23H,11,14-15H2,1H3,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t23-/m0/s1
InChIKeyWTDHUMJIVRWZBA-QHCPKHFHSA-N
MW580.55 g/mol
LogP6.49
Rot. Bonds9

About 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea (PubChem CID 24765061) has the molecular formula C28H27Cl2N7OS and a molecular weight of 580.55 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea
PubChem CID24765061
Molecular FormulaC28H27Cl2N7OS
Molecular Weight580.55 g/mol
Exact Mass579.14
IUPAC Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea
SMILESCSCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C28H27Cl2N7OS/c1-39-15-18-7-9-20(29)12-19(18)14-32-28(38)33-23(11-16-5-3-2-4-6-16)27-34-24(25(30)35-27)17-8-10-21-22(13-17)36-37-26(21)31/h2-10,12-13,23H,11,14-15H2,1H3,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t23-/m0/s1
InChIKeyWTDHUMJIVRWZBA-QHCPKHFHSA-N
XLogP6.49
TPSA124.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea (CID 24765061) is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea is CSCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1.
What is the InChIKey of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea?
The InChIKey is WTDHUMJIVRWZBA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27Cl2N7OS/c1-39-15-18-7-9-20(29)12-19(18)14-32-28(38)33-23(11-16-5-3-2-4-6-16)27-34-24(25(30)35-27)17-8-10-21-22(13-17)36-37-26(21)31/h2-10,12-13,23H,11,14-15H2,1H3,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea?
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea has a molecular weight of 580.55 g/mol, XLogP of 6.49, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[5-chloro-2-(methylsulfanylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 24765061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).