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-methyl-N-(2-pyridin-3-ylethyl)benzamide

C45H47N9O4 — CID 67385512

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-methyl-N-(2-pyridin-3-ylethyl)benzamide

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-methyl-N-(2-pyridin-3-ylethyl)benzamide (PubChem CID 67385512) has the molecular formula C45H47N9O4 and a molecular weight of 777.93 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-methyl-N-(2-pyridin-3-ylethyl)benzamide.

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-methyl-N-(2-pyridin-3-ylethyl)benzamide
• PubChem CID: 67385512
• Molecular Formula: C45H47N9O4
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.38
• 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-methyl-N-(2-pyridin-3-ylethyl)benzamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)NCCc4cccnc4)cc3C)cn2)cc1
• InChI: InChI=1S/C45H47N9O4/c1-31-25-35(43(55)47-19-16-32-5-4-18-46-26-32)10-15-40(31)54-20-17-39-41(50-45(51-42(39)54)52-21-23-58-24-22-52)36-27-48-44(49-28-36)53(29-33-6-11-37(56-2)12-7-33)30-34-8-13-38(57-3)14-9-34/h4-15,18,25-28H,16-17,19-24,29-30H2,1-3H3,(H,47,55)
• InChIKey: VFEPHJSVEBQAHS-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 130.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-methyl-N-(2-pyridin-3-ylethyl)benzamide?

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-methyl-N-(2-pyridin-3-ylethyl)benzamide (CID 67385512) 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-methyl-N-(2-pyridin-3-ylethyl)benzamide.

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-methyl-N-(2-pyridin-3-ylethyl)benzamide?

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-methyl-N-(2-pyridin-3-ylethyl)benzamide is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)NCCc4cccnc4)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-methyl-N-(2-pyridin-3-ylethyl)benzamide?

The InChIKey is VFEPHJSVEBQAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N9O4/c1-31-25-35(43(55)47-19-16-32-5-4-18-46-26-32)10-15-40(31)54-20-17-39-41(50-45(51-42(39)54)52-21-23-58-24-22-52)36-27-48-44(49-28-36)53(29-33-6-11-37(56-2)12-7-33)30-34-8-13-38(57-3)14-9-34/h4-15,18,25-28H,16-17,19-24,29-30H2,1-3H3,(H,47,55).

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-methyl-N-(2-pyridin-3-ylethyl)benzamide?

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-methyl-N-(2-pyridin-3-ylethyl)benzamide has a molecular weight of 777.93 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 12 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-methyl-N-(2-pyridin-3-ylethyl)benzamide is sourced from PubChem (CID 67385512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).