2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine

C30H32ClN9 — CID 20814753

IUPAC2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine
SMILESClc1cccc(CNc2nc(NC(CC3CCCCC3)c3nc(-c4ccccc4)n[nH]3)cc(-n3ccnc3)n2)c1
InChIInChI=1S/C30H32ClN9/c31-24-13-7-10-22(16-24)19-33-30-35-26(18-27(36-30)40-15-14-32-20-40)34-25(17-21-8-3-1-4-9-21)29-37-28(38-39-29)23-11-5-2-6-12-23/h2,5-7,10-16,18,20-21,25H,1,3-4,8-9,17,19H2,(H,37,38,39)(H2,33,34,35,36)
InChIKeyFHCRGIWTXJVGCZ-UHFFFAOYSA-N
MW554.10 g/mol
LogP6.84
Rot. Bonds10

About 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine

2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine (PubChem CID 20814753) has the molecular formula C30H32ClN9 and a molecular weight of 554.10 g/mol. Its IUPAC name is 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine
PubChem CID20814753
Molecular FormulaC30H32ClN9
Molecular Weight554.10 g/mol
Exact Mass553.25
IUPAC Name2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine
SMILESClc1cccc(CNc2nc(NC(CC3CCCCC3)c3nc(-c4ccccc4)n[nH]3)cc(-n3ccnc3)n2)c1
InChIInChI=1S/C30H32ClN9/c31-24-13-7-10-22(16-24)19-33-30-35-26(18-27(36-30)40-15-14-32-20-40)34-25(17-21-8-3-1-4-9-21)29-37-28(38-39-29)23-11-5-2-6-12-23/h2,5-7,10-16,18,20-21,25H,1,3-4,8-9,17,19H2,(H,37,38,39)(H2,33,34,35,36)
InChIKeyFHCRGIWTXJVGCZ-UHFFFAOYSA-N
XLogP6.84
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.10
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine (CID 20814753) is 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine is Clc1cccc(CNc2nc(NC(CC3CCCCC3)c3nc(-c4ccccc4)n[nH]3)cc(-n3ccnc3)n2)c1.
What is the InChIKey of 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine?
The InChIKey is FHCRGIWTXJVGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN9/c31-24-13-7-10-22(16-24)19-33-30-35-26(18-27(36-30)40-15-14-32-20-40)34-25(17-21-8-3-1-4-9-21)29-37-28(38-39-29)23-11-5-2-6-12-23/h2,5-7,10-16,18,20-21,25H,1,3-4,8-9,17,19H2,(H,37,38,39)(H2,33,34,35,36).
What are the key properties of 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine?
2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine has a molecular weight of 554.10 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chlorophenyl)methyl]-4-N-[2-cyclohexyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 20814753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).