4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol

C₅₇H₅₀F₂N₁₄O₄ — CID 159909867

About 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol

4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol (PubChem CID 159909867) has the molecular formula C₅₇H₅₀F₂N₁₄O₄ and a molecular weight of 1033.12 g/mol. Its IUPAC name is 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol.

Molecular Properties

• Compound Name: 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol
• PubChem CID: 159909867
• Molecular Formula: C₅₇H₅₀F₂N₁₄O₄
• Molecular Weight: 1033.12 g/mol
• Exact Mass: 1032.41
• IUPAC Name: 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol
• SMILES: CC(F)(F)Oc1ccc(-c2ncnc(Nc3ccc(CN)cc3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4c(N)n[nH]c4c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4ccncc4c3)c2O)cc1
• InChI: InChI=1S/C20H16N4O.C19H18F2N4O2.C18H16N6O/c1-13-2-4-15(5-3-13)18-19(25)20(23-12-22-18)24-17-7-6-14-8-9-21-11-16(14)10-17;1-19(20,21)27-15-8-4-13(5-9-15)16-17(26)18(24-11-23-16)25-14-6-2-12(10-22)3-7-14;1-10-2-4-11(5-3-10)15-16(25)18(21-9-20-15)22-12-6-7-13-14(8-12)23-24-17(13)19/h2-12,25H,1H3,(H,22,23,24);2-9,11,26H,10,22H2,1H3,(H,23,24,25);2-9,25H,1H3,(H3,19,23,24)(H,20,21,22)
• InChIKey: NXAYINFRHOGTIW-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 276.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1033.12
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol?

The IUPAC name of 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol (CID 159909867) is 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol.

What is the SMILES notation for 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol?

The canonical SMILES for 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol is CC(F)(F)Oc1ccc(-c2ncnc(Nc3ccc(CN)cc3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4c(N)n[nH]c4c3)c2O)cc1.Cc1ccc(-c2ncnc(Nc3ccc4ccncc4c3)c2O)cc1.

What is the InChIKey of 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol?

The InChIKey is NXAYINFRHOGTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O.C19H18F2N4O2.C18H16N6O/c1-13-2-4-15(5-3-13)18-19(25)20(23-12-22-18)24-17-7-6-14-8-9-21-11-16(14)10-17;1-19(20,21)27-15-8-4-13(5-9-15)16-17(26)18(24-11-23-16)25-14-6-2-12(10-22)3-7-14;1-10-2-4-11(5-3-10)15-16(25)18(21-9-20-15)22-12-6-7-13-14(8-12)23-24-17(13)19/h2-12,25H,1H3,(H,22,23,24);2-9,11,26H,10,22H2,1H3,(H,23,24,25);2-9,25H,1H3,(H3,19,23,24)(H,20,21,22).

What are the key properties of 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol?

4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol has a molecular weight of 1033.12 g/mol, XLogP of 11.85, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-amino-1H-indazol-6-yl)amino]-6-(4-methylphenyl)pyrimidin-5-ol;4-[4-(aminomethyl)anilino]-6-[4-(1,1-difluoroethoxy)phenyl]pyrimidin-5-ol;4-(isoquinolin-7-ylamino)-6-(4-methylphenyl)pyrimidin-5-ol is sourced from PubChem (CID 159909867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159909867 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.