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

C38H39N7O5 — CID 67385396

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

4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzoic acid (PubChem CID 67385396) has the molecular formula C38H39N7O5 and a molecular weight of 673.77 g/mol. Its IUPAC name is 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzoic acid
• PubChem CID: 67385396
• Molecular Formula: C38H39N7O5
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.30
• IUPAC Name: 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzoic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)O)cc3C)cn2)cc1
• InChI: InChI=1S/C38H39N7O5/c1-25-20-28(36(46)47)8-13-33(25)45-15-14-32-34(41-38(42-35(32)45)43-16-18-50-19-17-43)29-21-39-37(40-22-29)44(23-26-4-9-30(48-2)10-5-26)24-27-6-11-31(49-3)12-7-27/h4-13,20-22H,14-19,23-24H2,1-3H3,(H,46,47)
• InChIKey: CNNMESBVJIXDMF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzoic acid (CID 67385396) is 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzoic acid is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)O)cc3C)cn2)cc1.

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

The InChIKey is CNNMESBVJIXDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O5/c1-25-20-28(36(46)47)8-13-33(25)45-15-14-32-34(41-38(42-35(32)45)43-16-18-50-19-17-43)29-21-39-37(40-22-29)44(23-26-4-9-30(48-2)10-5-26)24-27-6-11-31(49-3)12-7-27/h4-13,20-22H,14-19,23-24H2,1-3H3,(H,46,47).

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

4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzoic acid has a molecular weight of 673.77 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbenzoic acid is sourced from PubChem (CID 67385396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).