2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid

C34H34N8O5S — CID 67385373

About 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid

2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67385373) has the molecular formula C34H34N8O5S and a molecular weight of 666.76 g/mol. Its IUPAC name is 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 67385373
• Molecular Formula: C34H34N8O5S
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.24
• IUPAC Name: 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3nc(C(=O)O)cs3)cn2)cc1
• InChI: InChI=1S/C34H34N8O5S/c1-45-25-7-3-22(4-8-25)19-41(20-23-5-9-26(46-2)10-6-23)32-35-17-24(18-36-32)29-27-11-12-42(34-37-28(21-48-34)31(43)44)30(27)39-33(38-29)40-13-15-47-16-14-40/h3-10,17-18,21H,11-16,19-20H2,1-2H3,(H,43,44)
• InChIKey: OWVNDTAXFJFDQT-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 139.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid (CID 67385373) is 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3nc(C(=O)O)cs3)cn2)cc1.

What is the InChIKey of 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is OWVNDTAXFJFDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O5S/c1-45-25-7-3-22(4-8-25)19-41(20-23-5-9-26(46-2)10-6-23)32-35-17-24(18-36-32)29-27-11-12-42(34-37-28(21-48-34)31(43)44)30(27)39-33(38-29)40-13-15-47-16-14-40/h3-10,17-18,21H,11-16,19-20H2,1-2H3,(H,43,44).

What are the key properties of 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid?

2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 666.76 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67385373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).