2-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetic acid

C33H36N8O6 — CID 59245012

About 2-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetic acid

2-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetic acid (PubChem CID 59245012) has the molecular formula C33H36N8O6 and a molecular weight of 640.70 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]pyrimidine-7-carbonyl]amino]acetic 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]pyrimidine-7-carbonyl]amino]acetic acid
• PubChem CID: 59245012
• Molecular Formula: C33H36N8O6
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.28
• IUPAC Name: 2-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)NCC(=O)O)cn2)cc1
• InChI: InChI=1S/C33H36N8O6/c1-45-25-7-3-22(4-8-25)20-40(21-23-5-9-26(46-2)10-6-23)31-34-17-24(18-35-31)29-27-11-12-41(33(44)36-19-28(42)43)30(27)38-32(37-29)39-13-15-47-16-14-39/h3-10,17-18H,11-16,19-21H2,1-2H3,(H,36,44)(H,42,43)
• InChIKey: JTFARBHKVZGYKW-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 155.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]pyrimidine-7-carbonyl]amino]acetic 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]pyrimidine-7-carbonyl]amino]acetic acid (CID 59245012) is 2-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetic 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]pyrimidine-7-carbonyl]amino]acetic 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]pyrimidine-7-carbonyl]amino]acetic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4C(=O)NCC(=O)O)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]pyrimidine-7-carbonyl]amino]acetic acid?

The InChIKey is JTFARBHKVZGYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O6/c1-45-25-7-3-22(4-8-25)20-40(21-23-5-9-26(46-2)10-6-23)31-34-17-24(18-35-31)29-27-11-12-41(33(44)36-19-28(42)43)30(27)38-32(37-29)39-13-15-47-16-14-39/h3-10,17-18H,11-16,19-21H2,1-2H3,(H,36,44)(H,42,43).

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]pyrimidine-7-carbonyl]amino]acetic acid?

2-[[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]acetic acid has a molecular weight of 640.70 g/mol, XLogP of 3.15, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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]pyrimidine-7-carbonyl]amino]acetic acid is sourced from PubChem (CID 59245012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).