4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine

C73H78ClF6N27 — CID 157485383

About 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine

4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine (PubChem CID 157485383) has the molecular formula C73H78ClF6N27 and a molecular weight of 1483.06 g/mol. Its IUPAC name is 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine
• PubChem CID: 157485383
• Molecular Formula: C73H78ClF6N27
• Molecular Weight: 1483.06 g/mol
• Exact Mass: 1481.65
• IUPAC Name: 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine
• SMILES: CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)nc(N)n1)c1c(F)cccc1F.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)nc(N)n1)c1ccc(F)c(Cl)c1.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)nc(N)n1)c1ccc(F)c(F)c1.C[C@H](Nc1cc(NC2=NCC(C3CC3)=C2)nc(N)n1)c1ccc(F)cc1
• InChI: InChI=1S/C19H21FN6.C18H19ClFN7.2C18H19F2N7/c1-11(12-4-6-15(20)7-5-12)23-17-9-18(26-19(21)25-17)24-16-8-14(10-22-16)13-2-3-13;1-9(11-4-5-13(20)12(19)6-11)22-15-8-16(25-18(21)24-15)23-17-7-14(26-27-17)10-2-3-10;1-9(11-4-5-12(19)13(20)6-11)22-15-8-16(25-18(21)24-15)23-17-7-14(26-27-17)10-2-3-10;1-9(17-11(19)3-2-4-12(17)20)22-14-8-15(25-18(21)24-14)23-16-7-13(26-27-16)10-5-6-10/h4-9,11,13H,2-3,10H2,1H3,(H4,21,22,23,24,25,26);2*4-10H,2-3H2,1H3,(H5,21,22,23,24,25,26,27);2-4,7-10H,5-6H2,1H3,(H5,21,22,23,24,25,26,27)/t11-;;;/m0.../s1
• InChIKey: BWQONMOLRCMKPK-XVSRHIFFSA-N
• XLogP: 15.61
• TPSA: 401.84 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1483.06
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine?

The IUPAC name of 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine (CID 157485383) is 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine.

What is the SMILES notation for 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine?

The canonical SMILES for 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine is CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)nc(N)n1)c1c(F)cccc1F.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)nc(N)n1)c1ccc(F)c(Cl)c1.CC(Nc1cc(Nc2cc(C3CC3)[nH]n2)nc(N)n1)c1ccc(F)c(F)c1.C[C@H](Nc1cc(NC2=NCC(C3CC3)=C2)nc(N)n1)c1ccc(F)cc1.

What is the InChIKey of 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine?

The InChIKey is BWQONMOLRCMKPK-XVSRHIFFSA-N. The full InChI is InChI=1S/C19H21FN6.C18H19ClFN7.2C18H19F2N7/c1-11(12-4-6-15(20)7-5-12)23-17-9-18(26-19(21)25-17)24-16-8-14(10-22-16)13-2-3-13;1-9(11-4-5-13(20)12(19)6-11)22-15-8-16(25-18(21)24-15)23-17-7-14(26-27-17)10-2-3-10;1-9(11-4-5-12(19)13(20)6-11)22-15-8-16(25-18(21)24-15)23-17-7-14(26-27-17)10-2-3-10;1-9(17-11(19)3-2-4-12(17)20)22-14-8-15(25-18(21)24-14)23-16-7-13(26-27-16)10-5-6-10/h4-9,11,13H,2-3,10H2,1H3,(H4,21,22,23,24,25,26);2*4-10H,2-3H2,1H3,(H5,21,22,23,24,25,26,27);2-4,7-10H,5-6H2,1H3,(H5,21,22,23,24,25,26,27)/t11-;;;/m0.../s1.

What are the key properties of 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine?

4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine has a molecular weight of 1483.06 g/mol, XLogP of 15.61, 23 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-(3-chloro-4-fluorophenyl)ethyl]-6-N-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(2,6-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[1-(3,4-difluorophenyl)ethyl]pyrimidine-2,4,6-triamine;6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 157485383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).