5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C26H33ClN6O5S2 — CID 118549511

About 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 118549511) has the molecular formula C26H33ClN6O5S2 and a molecular weight of 609.17 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 118549511
• Molecular Formula: C26H33ClN6O5S2
• Molecular Weight: 609.17 g/mol
• Exact Mass: 608.16
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-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(OC2CC2)cc1C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C26H33ClN6O5S2/c1-15(2)40(36,37)25-22(14-33(4)32-25)29-24-20(27)13-28-26(31-24)30-21-11-16(3)19(12-23(21)38-18-5-6-18)17-7-9-39(34,35)10-8-17/h11-15,17-18H,5-10H2,1-4H3,(H2,28,29,30,31)
• InChIKey: VZSVLICFJUTMIT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 145.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.17
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 118549511) is 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-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-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-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(OC2CC2)cc1C1CCS(=O)(=O)CC1.

What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is VZSVLICFJUTMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O5S2/c1-15(2)40(36,37)25-22(14-33(4)32-25)29-24-20(27)13-28-26(31-24)30-21-11-16(3)19(12-23(21)38-18-5-6-18)17-7-9-39(34,35)10-8-17/h11-15,17-18H,5-10H2,1-4H3,(H2,28,29,30,31).

What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 609.17 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-4-(1,1-dioxothian-4-yl)-5-methylphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118549511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).