5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C33H40N6O4S — CID 59764494

About 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764494) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 59764494
• Molecular Formula: C33H40N6O4S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.28
• IUPAC Name: 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1ccc(N2CCOCC2)nc1
• InChI: InChI=1S/C33H40N6O4S/c1-21(2)43-29-17-23(5)26(25-11-12-31(34-20-25)39-13-15-42-16-14-39)18-28(29)37-33-35-19-24(6)32(38-33)36-27-9-7-8-10-30(27)44(40,41)22(3)4/h7-12,17-22H,13-16H2,1-6H3,(H2,35,36,37,38)
• InChIKey: QNSZHSAGHNXTBR-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764494) is 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1ccc(N2CCOCC2)nc1.

What is the InChIKey of 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is QNSZHSAGHNXTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4S/c1-21(2)43-29-17-23(5)26(25-11-12-31(34-20-25)39-13-15-42-16-14-39)18-28(29)37-33-35-19-24(6)32(38-33)36-27-9-7-8-10-30(27)44(40,41)22(3)4/h7-12,17-22H,13-16H2,1-6H3,(H2,35,36,37,38).

What are the key properties of 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 616.79 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).