N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide

C28H30N6O3S — CID 143115598

About N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide

N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide (PubChem CID 143115598) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide
• PubChem CID: 143115598
• Molecular Formula: C28H30N6O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.21
• IUPAC Name: N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide
• SMILES: COCC(=O)NCc1ccc(CSc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2N)cc1
• InChI: InChI=1S/C28H30N6O3S/c1-18-12-22(9-11-24(18)37-23-10-4-19(2)30-14-23)34-27-26(29)28(33-17-32-27)38-16-21-7-5-20(6-8-21)13-31-25(35)15-36-3/h4-12,14,17H,13,15-16,29H2,1-3H3,(H,31,35)(H,32,33,34)
• InChIKey: UQHBULYRVUVMJZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 124.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide?

The IUPAC name of N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide (CID 143115598) is N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide.

What is the SMILES notation for N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide?

The canonical SMILES for N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide is COCC(=O)NCc1ccc(CSc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2N)cc1.

What is the InChIKey of N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide?

The InChIKey is UQHBULYRVUVMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-18-12-22(9-11-24(18)37-23-10-4-19(2)30-14-23)34-27-26(29)28(33-17-32-27)38-16-21-7-5-20(6-8-21)13-31-25(35)15-36-3/h4-12,14,17H,13,15-16,29H2,1-3H3,(H,31,35)(H,32,33,34).

What are the key properties of N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide?

N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide has a molecular weight of 530.65 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[5-amino-6-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrimidin-4-yl]sulfanylmethyl]phenyl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 143115598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).