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

C27H26Cl2N8O — CID 24765245

IUPAC1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea
SMILESNCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C27H26Cl2N8O/c28-19-8-6-17(13-30)18(11-19)14-32-27(38)33-22(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-7-9-20-21(12-16)36-37-25(20)31/h1-9,11-12,22H,10,13-14,30H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t22-/m0/s1
InChIKeyPKKLAAQPYSEUAW-QFIPXVFZSA-N
MW549.47 g/mol
LogP5.08
Rot. Bonds8

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

1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea (PubChem CID 24765245) has the molecular formula C27H26Cl2N8O and a molecular weight of 549.47 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-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea
PubChem CID24765245
Molecular FormulaC27H26Cl2N8O
Molecular Weight549.47 g/mol
Exact Mass548.16
IUPAC Name1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea
SMILESNCc1ccc(Cl)cc1CNC(=O)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(N)n[nH]c3c2)c(Cl)[nH]1
InChIInChI=1S/C27H26Cl2N8O/c28-19-8-6-17(13-30)18(11-19)14-32-27(38)33-22(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-7-9-20-21(12-16)36-37-25(20)31/h1-9,11-12,22H,10,13-14,30H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t22-/m0/s1
InChIKeyPKKLAAQPYSEUAW-QFIPXVFZSA-N
XLogP5.08
TPSA150.53 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 55.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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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-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea (CID 24765245) is 1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]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-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea is NCc1ccc(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-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea?
The InChIKey is PKKLAAQPYSEUAW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26Cl2N8O/c28-19-8-6-17(13-30)18(11-19)14-32-27(38)33-22(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-7-9-20-21(12-16)36-37-25(20)31/h1-9,11-12,22H,10,13-14,30H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t22-/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-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea?
1-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-3-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea has a molecular weight of 549.47 g/mol, XLogP of 5.08, 8 rotatable bonds, 6 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-[[2-(aminomethyl)-5-chlorophenyl]methyl]urea is sourced from PubChem (CID 24765245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).