[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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

C46H47FN10O4 — CID 67385426

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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone

[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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 67385426) has the molecular formula C46H47FN10O4 and a molecular weight of 822.95 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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
• PubChem CID: 67385426
• Molecular Formula: C46H47FN10O4
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.38
• 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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(c5ccncc5)CC4)cc3F)cn2)cc1
• InChI: InChI=1S/C46H47FN10O4/c1-59-37-8-3-32(4-9-37)30-56(31-33-5-10-38(60-2)11-6-33)45-49-28-35(29-50-45)42-39-15-18-57(43(39)52-46(51-42)55-23-25-61-26-24-55)41-12-7-34(27-40(41)47)44(58)54-21-19-53(20-22-54)36-13-16-48-17-14-36/h3-14,16-17,27-29H,15,18-26,30-31H2,1-2H3
• InChIKey: CLMYUNLJXKKRCV-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 125.41 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?

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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 67385426) 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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?

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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(c5ccncc5)CC4)cc3F)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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?

The InChIKey is CLMYUNLJXKKRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47FN10O4/c1-59-37-8-3-32(4-9-37)30-56(31-33-5-10-38(60-2)11-6-33)45-49-28-35(29-50-45)42-39-15-18-57(43(39)52-46(51-42)55-23-25-61-26-24-55)41-12-7-34(27-40(41)47)44(58)54-21-19-53(20-22-54)36-13-16-48-17-14-36/h3-14,16-17,27-29H,15,18-26,30-31H2,1-2H3.

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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?

[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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 822.95 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 13 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-fluorophenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 67385426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).