bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine

C103H101Cl3F9N39 — CID 158608501

About bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine

bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 158608501) has the molecular formula C103H101Cl3F9N39 and a molecular weight of 2162.55 g/mol. Its IUPAC name is bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 158608501
• Molecular Formula: C103H101Cl3F9N39
• Molecular Weight: 2162.55 g/mol
• Exact Mass: 2159.80
• IUPAC Name: bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine
• SMILES: CC(C)(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(F)cc1.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(Cl)cc1F.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(Cl)cc1F.Fc1cc(F)c(CNc2ncnc(Nc3cc(C4CC4)[nH]n3)n2)c(F)c1.Fc1ccc(CNc2ncnc(Nc3cc(C4CC4)[nH]n3)n2)c(Cl)c1.Fc1ccc(CNc2ncnc(Nc3cc(C4CC4)[nH]n3)n2)c(F)c1
• InChI: InChI=1S/C19H21FN6.2C18H18ClFN6.C16H15ClFN7.C16H14F3N7.C16H15F2N7/c1-19(2,13-5-7-14(20)8-6-13)24-17-10-16(21-11-22-17)23-18-9-15(25-26-18)12-3-4-12;2*1-10(13-5-4-12(19)6-14(13)20)23-16-8-17(22-9-21-16)24-18-7-15(25-26-18)11-2-3-11;17-12-5-11(18)4-3-10(12)7-19-15-20-8-21-16(23-15)22-14-6-13(24-25-14)9-1-2-9;17-9-3-11(18)10(12(19)4-9)6-20-15-21-7-22-16(24-15)23-14-5-13(25-26-14)8-1-2-8;17-11-4-3-10(12(18)5-11)7-19-15-20-8-21-16(23-15)22-14-6-13(24-25-14)9-1-2-9/h5-12H,3-4H2,1-2H3,(H3,21,22,23,24,25,26);2*4-11H,2-3H2,1H3,(H3,21,22,23,24,25,26);3-6,8-9H,1-2,7H2,(H3,19,20,21,22,23,24,25);3-5,7-8H,1-2,6H2,(H3,20,21,22,23,24,25,26);3-6,8-9H,1-2,7H2,(H3,19,20,21,22,23,24,25)
• InChIKey: HWNOLFHBNLCAJN-UHFFFAOYSA-N
• XLogP: 23.85
• TPSA: 509.79 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 36
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.55
LogP ≤ 5	23.85
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine (CID 158608501) is bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine is CC(C)(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(F)cc1.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(Cl)cc1F.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)ncn1)c1ccc(Cl)cc1F.Fc1cc(F)c(CNc2ncnc(Nc3cc(C4CC4)[nH]n3)n2)c(F)c1.Fc1ccc(CNc2ncnc(Nc3cc(C4CC4)[nH]n3)n2)c(Cl)c1.Fc1ccc(CNc2ncnc(Nc3cc(C4CC4)[nH]n3)n2)c(F)c1.

What is the InChIKey of bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is HWNOLFHBNLCAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6.2C18H18ClFN6.C16H15ClFN7.C16H14F3N7.C16H15F2N7/c1-19(2,13-5-7-14(20)8-6-13)24-17-10-16(21-11-22-17)23-18-9-15(25-26-18)12-3-4-12;2*1-10(13-5-4-12(19)6-14(13)20)23-16-8-17(22-9-21-16)24-18-7-15(25-26-18)11-2-3-11;17-12-5-11(18)4-3-10(12)7-19-15-20-8-21-16(23-15)22-14-6-13(24-25-14)9-1-2-9;17-9-3-11(18)10(12(19)4-9)6-20-15-21-7-22-16(24-15)23-14-5-13(25-26-14)8-1-2-8;17-11-4-3-10(12(18)5-11)7-19-15-20-8-21-16(23-15)22-14-6-13(24-25-14)9-1-2-9/h5-12H,3-4H2,1-2H3,(H3,21,22,23,24,25,26);2*4-11H,2-3H2,1H3,(H3,21,22,23,24,25,26);3-6,8-9H,1-2,7H2,(H3,19,20,21,22,23,24,25);3-5,7-8H,1-2,6H2,(H3,20,21,22,23,24,25,26);3-6,8-9H,1-2,7H2,(H3,19,20,21,22,23,24,25).

What are the key properties of bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine?

bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 2162.55 g/mol, XLogP of 23.85, 36 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-N-[1-(4-chloro-2-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-4,6-diamine);4-N-[(2-chloro-4-fluorophenyl)methyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4-difluorophenyl)methyl]-1,3,5-triazine-2,4-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[2-(4-fluorophenyl)propan-2-yl]pyrimidine-4,6-diamine;2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(2,4,6-trifluorophenyl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 158608501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).