1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine

C79H88F4N28OS2 — CID 158314429

About 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine

1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine (PubChem CID 158314429) has the molecular formula C79H88F4N28OS2 and a molecular weight of 1585.89 g/mol. Its IUPAC name is 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
• PubChem CID: 158314429
• Molecular Formula: C79H88F4N28OS2
• Molecular Weight: 1585.89 g/mol
• Exact Mass: 1584.71
• IUPAC Name: 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine
• SMILES: CC(=O)n1nc(Nc2nc(N)nc(N3CCCC3c3ccc(F)cc3)n2)cc1C1CC1.CC(C)c1cnc(Nc2cc(N3CCCC3c3ccc(F)cc3)nc(N)n2)s1.CN(c1cc(C2CC2)[nH]n1)c1nc(N)nc(N2CCCC2c2ccc(F)cc2)n1.Cc1cnc(Nc2cc(N3CCCC3c3ccc(F)cc3)nc(N)n2)s1
• InChI: InChI=1S/C21H23FN8O.C20H23FN8.C20H23FN6S.C18H19FN6S/c1-12(31)30-17(14-4-5-14)11-18(28-30)24-20-25-19(23)26-21(27-20)29-10-2-3-16(29)13-6-8-15(22)9-7-13;1-28(17-11-15(26-27-17)12-4-5-12)19-23-18(22)24-20(25-19)29-10-2-3-16(29)13-6-8-14(21)9-7-13;1-12(2)16-11-23-20(28-16)25-17-10-18(26-19(22)24-17)27-9-3-4-15(27)13-5-7-14(21)8-6-13;1-11-10-21-18(26-11)23-15-9-16(24-17(20)22-15)25-8-2-3-14(25)12-4-6-13(19)7-5-12/h6-9,11,14,16H,2-5,10H2,1H3,(H3,23,24,25,26,27,28);6-9,11-12,16H,2-5,10H2,1H3,(H,26,27)(H2,22,23,24,25);5-8,10-12,15H,3-4,9H2,1-2H3,(H3,22,23,24,25,26);4-7,9-10,14H,2-3,8H2,1H3,(H3,20,21,22,23,24)
• InChIKey: GOBXNJREZAFBTK-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 374.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1585.89
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine?

The IUPAC name of 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine (CID 158314429) is 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine is CC(=O)n1nc(Nc2nc(N)nc(N3CCCC3c3ccc(F)cc3)n2)cc1C1CC1.CC(C)c1cnc(Nc2cc(N3CCCC3c3ccc(F)cc3)nc(N)n2)s1.CN(c1cc(C2CC2)[nH]n1)c1nc(N)nc(N2CCCC2c2ccc(F)cc2)n1.Cc1cnc(Nc2cc(N3CCCC3c3ccc(F)cc3)nc(N)n2)s1.

What is the InChIKey of 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine?

The InChIKey is GOBXNJREZAFBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O.C20H23FN8.C20H23FN6S.C18H19FN6S/c1-12(31)30-17(14-4-5-14)11-18(28-30)24-20-25-19(23)26-21(27-20)29-10-2-3-16(29)13-6-8-15(22)9-7-13;1-28(17-11-15(26-27-17)12-4-5-12)19-23-18(22)24-20(25-19)29-10-2-3-16(29)13-6-8-14(21)9-7-13;1-12(2)16-11-23-20(28-16)25-17-10-18(26-19(22)24-17)27-9-3-4-15(27)13-5-7-14(21)8-6-13;1-11-10-21-18(26-11)23-15-9-16(24-17(20)22-15)25-8-2-3-14(25)12-4-6-13(19)7-5-12/h6-9,11,14,16H,2-5,10H2,1H3,(H3,23,24,25,26,27,28);6-9,11-12,16H,2-5,10H2,1H3,(H,26,27)(H2,22,23,24,25);5-8,10-12,15H,3-4,9H2,1-2H3,(H3,22,23,24,25,26);4-7,9-10,14H,2-3,8H2,1H3,(H3,20,21,22,23,24).

What are the key properties of 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine?

1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine has a molecular weight of 1585.89 g/mol, XLogP of 15.63, 19 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-amino-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-cyclopropylpyrazol-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-methyl-1,3,5-triazine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-methyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine;6-[2-(4-fluorophenyl)pyrrolidin-1-yl]-4-N-(5-propan-2-yl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158314429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).