2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine

C29H31FN8S — CID 142803403

IUPAC2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCNSCCc1ccc(Nc2nccc(N(C)c3ccc4c(c3)nc(NCc3ccc(F)cc3)n4C)n2)cc1
InChIInChI=1S/C29H31FN8S/c1-31-39-17-15-20-6-10-23(11-7-20)34-28-32-16-14-27(36-28)37(2)24-12-13-26-25(18-24)35-29(38(26)3)33-19-21-4-8-22(30)9-5-21/h4-14,16,18,31H,15,17,19H2,1-3H3,(H,33,35)(H,32,34,36)
InChIKeyRSQXREQINABQGJ-UHFFFAOYSA-N
MW542.69 g/mol
LogP6.04
Rot. Bonds11

About 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine

2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (PubChem CID 142803403) has the molecular formula C29H31FN8S and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
PubChem CID142803403
Molecular FormulaC29H31FN8S
Molecular Weight542.69 g/mol
Exact Mass542.24
IUPAC Name2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCNSCCc1ccc(Nc2nccc(N(C)c3ccc4c(c3)nc(NCc3ccc(F)cc3)n4C)n2)cc1
InChIInChI=1S/C29H31FN8S/c1-31-39-17-15-20-6-10-23(11-7-20)34-28-32-16-14-27(36-28)37(2)24-12-13-26-25(18-24)35-29(38(26)3)33-19-21-4-8-22(30)9-5-21/h4-14,16,18,31H,15,17,19H2,1-3H3,(H,33,35)(H,32,34,36)
InChIKeyRSQXREQINABQGJ-UHFFFAOYSA-N
XLogP6.04
TPSA82.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (CID 142803403) is 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is CNSCCc1ccc(Nc2nccc(N(C)c3ccc4c(c3)nc(NCc3ccc(F)cc3)n4C)n2)cc1.
What is the InChIKey of 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The InChIKey is RSQXREQINABQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8S/c1-31-39-17-15-20-6-10-23(11-7-20)34-28-32-16-14-27(36-28)37(2)24-12-13-26-25(18-24)35-29(38(26)3)33-19-21-4-8-22(30)9-5-21/h4-14,16,18,31H,15,17,19H2,1-3H3,(H,33,35)(H,32,34,36).
What are the key properties of 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine has a molecular weight of 542.69 g/mol, XLogP of 6.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is sourced from PubChem (CID 142803403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).