1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride

C44H36Cl3F6N11O2 — CID 142757890

About 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride

1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride (PubChem CID 142757890) has the molecular formula C44H36Cl3F6N11O2 and a molecular weight of 971.19 g/mol. Its IUPAC name is 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride.

Molecular Properties

• Compound Name: 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride
• PubChem CID: 142757890
• Molecular Formula: C44H36Cl3F6N11O2
• Molecular Weight: 971.19 g/mol
• Exact Mass: 969.20
• IUPAC Name: 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride
• SMILES: CN(CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)/C(N)=N/CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.Cl
• InChI: InChI=1S/C44H35Cl2F6N11O2.ClH/c1-61(18-19-63-16-13-35-39(63)41(58-25-56-35)60-29-9-11-37(33(46)23-29)65-31-7-3-5-27(21-31)44(50,51)52)42(53)54-14-17-62-15-12-34-38(62)40(57-24-55-34)59-28-8-10-36(32(45)22-28)64-30-6-2-4-26(20-30)43(47,48)49;/h2-13,15-16,20-25H,14,17-19H2,1H3,(H2,53,54)(H,55,57,59)(H,56,58,60);1H
• InChIKey: IAGWNZXBPNVLCN-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 145.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.19
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride?

The IUPAC name of 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride (CID 142757890) is 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride.

What is the SMILES notation for 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride?

The canonical SMILES for 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride is CN(CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)/C(N)=N/CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.Cl.

What is the InChIKey of 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride?

The InChIKey is IAGWNZXBPNVLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35Cl2F6N11O2.ClH/c1-61(18-19-63-16-13-35-39(63)41(58-25-56-35)60-29-9-11-37(33(46)23-29)65-31-7-3-5-27(21-31)44(50,51)52)42(53)54-14-17-62-15-12-34-38(62)40(57-24-55-34)59-28-8-10-36(32(45)22-28)64-30-6-2-4-26(20-30)43(47,48)49;/h2-13,15-16,20-25H,14,17-19H2,1H3,(H2,53,54)(H,55,57,59)(H,56,58,60);1H.

What are the key properties of 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride?

1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride has a molecular weight of 971.19 g/mol, XLogP of 11.96, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-bis[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-1-methylguanidine;hydrochloride is sourced from PubChem (CID 142757890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).