4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide

C27H31ClF3N9O2 — CID 129156801

IUPAC4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide
SMILESC[C@H](CCCN=C(N)N)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C27H31ClF3N9O2/c1-16(3-2-14-34-22(32)33)35-21(41)17-4-10-20(11-5-17)36-23-37-24(39-25(38-23)42-15-27(29,30)31)40-26(12-13-26)18-6-8-19(28)9-7-18/h4-11,16H,2-3,12-15H2,1H3,(H,35,41)(H4,32,33,34)(H2,36,37,38,39,40)/t16-/m1/s1
InChIKeyXZMXKMNEGRONIC-MRXNPFEDSA-N
MW606.05 g/mol
LogP4.48
Rot. Bonds13

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide (PubChem CID 129156801) has the molecular formula C27H31ClF3N9O2 and a molecular weight of 606.05 g/mol. Its IUPAC name is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide.

Molecular Properties

Compound Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide
PubChem CID129156801
Molecular FormulaC27H31ClF3N9O2
Molecular Weight606.05 g/mol
Exact Mass605.22
IUPAC Name4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide
SMILESC[C@H](CCCN=C(N)N)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C27H31ClF3N9O2/c1-16(3-2-14-34-22(32)33)35-21(41)17-4-10-20(11-5-17)36-23-37-24(39-25(38-23)42-15-27(29,30)31)40-26(12-13-26)18-6-8-19(28)9-7-18/h4-11,16H,2-3,12-15H2,1H3,(H,35,41)(H4,32,33,34)(H2,36,37,38,39,40)/t16-/m1/s1
InChIKeyXZMXKMNEGRONIC-MRXNPFEDSA-N
XLogP4.48
TPSA165.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.05
LogP ≤ 54.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide?
The IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide (CID 129156801) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide.
What is the SMILES notation for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide?
The canonical SMILES for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide is C[C@H](CCCN=C(N)N)NC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide?
The InChIKey is XZMXKMNEGRONIC-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31ClF3N9O2/c1-16(3-2-14-34-22(32)33)35-21(41)17-4-10-20(11-5-17)36-23-37-24(39-25(38-23)42-15-27(29,30)31)40-26(12-13-26)18-6-8-19(28)9-7-18/h4-11,16H,2-3,12-15H2,1H3,(H,35,41)(H4,32,33,34)(H2,36,37,38,39,40)/t16-/m1/s1.
What are the key properties of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide?
4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide has a molecular weight of 606.05 g/mol, XLogP of 4.48, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]benzamide is sourced from PubChem (CID 129156801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).