[4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-piperazin-1-ylmethanone

C40H44N10O4 — CID 150804115

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]-2-pyridinyl]-piperazin-1-ylmethanone

[4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 150804115) has the molecular formula C40H44N10O4 and a molecular weight of 728.86 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]-2-pyridinyl]-piperazin-1-ylmethanone.

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]-2-pyridinyl]-piperazin-1-ylmethanone
• PubChem CID: 150804115
• Molecular Formula: C40H44N10O4
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.35
• 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]-2-pyridinyl]-piperazin-1-ylmethanone
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccnc(C(=O)N4CCNCC4)c3)cn2)cc1
• InChI: InChI=1S/C40H44N10O4/c1-52-32-7-3-28(4-8-32)26-49(27-29-5-9-33(53-2)10-6-29)39-43-24-30(25-44-39)36-34-12-16-50(37(34)46-40(45-36)48-19-21-54-22-20-48)31-11-13-42-35(23-31)38(51)47-17-14-41-15-18-47/h3-11,13,23-25,41H,12,14-22,26-27H2,1-2H3
• InChIKey: KGMODYOGEYLJMH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 134.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
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]-2-pyridinyl]-piperazin-1-ylmethanone?

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]-2-pyridinyl]-piperazin-1-ylmethanone (CID 150804115) 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]-2-pyridinyl]-piperazin-1-ylmethanone.

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]-2-pyridinyl]-piperazin-1-ylmethanone?

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]-2-pyridinyl]-piperazin-1-ylmethanone is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccnc(C(=O)N4CCNCC4)c3)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]-2-pyridinyl]-piperazin-1-ylmethanone?

The InChIKey is KGMODYOGEYLJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N10O4/c1-52-32-7-3-28(4-8-32)26-49(27-29-5-9-33(53-2)10-6-29)39-43-24-30(25-44-39)36-34-12-16-50(37(34)46-40(45-36)48-19-21-54-22-20-48)31-11-13-42-35(23-31)38(51)47-17-14-41-15-18-47/h3-11,13,23-25,41H,12,14-22,26-27H2,1-2H3.

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]-2-pyridinyl]-piperazin-1-ylmethanone?

[4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 728.86 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 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]-2-pyridinyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 150804115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).