6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine

C42H35ClFN9S — CID 123543683

About 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine (PubChem CID 123543683) has the molecular formula C42H35ClFN9S and a molecular weight of 752.32 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine
• PubChem CID: 123543683
• Molecular Formula: C42H35ClFN9S
• Molecular Weight: 752.32 g/mol
• Exact Mass: 751.24
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine
• SMILES: Cc1cccc(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(-c3cc(F)c(CNc4cc(-c5ccc6ncsc6c5)nc(C)n4)c(Cl)c3)n2)c1
• InChI: InChI=1S/C42H35ClFN9S/c1-24-7-5-10-29(13-24)38-19-41(48-25(2)27-8-6-9-28(14-27)32-20-47-53(4)22-32)52-42(51-38)31-15-34(43)33(35(44)16-31)21-45-40-18-37(49-26(3)50-40)30-11-12-36-39(17-30)54-23-46-36/h5-20,22-23,25H,21H2,1-4H3,(H,45,49,50)(H,48,51,52)
• InChIKey: ZZNMKEFAGHLDDZ-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 106.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.32
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine?

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine (CID 123543683) is 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine.

What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine?

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine is Cc1cccc(-c2cc(NC(C)c3cccc(-c4cnn(C)c4)c3)nc(-c3cc(F)c(CNc4cc(-c5ccc6ncsc6c5)nc(C)n4)c(Cl)c3)n2)c1.

What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine?

The InChIKey is ZZNMKEFAGHLDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35ClFN9S/c1-24-7-5-10-29(13-24)38-19-41(48-25(2)27-8-6-9-28(14-27)32-20-47-53(4)22-32)52-42(51-38)31-15-34(43)33(35(44)16-31)21-45-40-18-37(49-26(3)50-40)30-11-12-36-39(17-30)54-23-46-36/h5-20,22-23,25H,21H2,1-4H3,(H,45,49,50)(H,48,51,52).

What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine?

6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine has a molecular weight of 752.32 g/mol, XLogP of 10.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-N-[[2-chloro-6-fluoro-4-[4-(3-methylphenyl)-6-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethylamino]pyrimidin-2-yl]phenyl]methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123543683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).