5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C26H34ClF2N7O3S — CID 118549815

About 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549815) has the molecular formula C26H34ClF2N7O3S and a molecular weight of 598.12 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 118549815
• Molecular Formula: C26H34ClF2N7O3S
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.21
• IUPAC Name: 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(CF)CF)cc1C1CCNCC1
• InChI: InChI=1S/C26H34ClF2N7O3S/c1-15(2)40(37,38)25-22(14-36(4)35-25)32-24-20(27)13-31-26(34-24)33-21-9-16(3)19(17-5-7-30-8-6-17)10-23(21)39-18(11-28)12-29/h9-10,13-15,17-18,30H,5-8,11-12H2,1-4H3,(H2,31,32,33,34)
• InChIKey: TZCUCNYOOLNQTM-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549815) is 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(CF)CF)cc1C1CCNCC1.

What is the InChIKey of 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is TZCUCNYOOLNQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClF2N7O3S/c1-15(2)40(37,38)25-22(14-36(4)35-25)32-24-20(27)13-31-26(34-24)33-21-9-16(3)19(17-5-7-30-8-6-17)10-23(21)39-18(11-28)12-29/h9-10,13-15,17-18,30H,5-8,11-12H2,1-4H3,(H2,31,32,33,34).

What are the key properties of 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 598.12 g/mol, XLogP of 4.99, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-(1,3-difluoropropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).