[5-[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]-(4-methylpiperazin-1-yl)methanone

C41H46N10O4 — CID 67385036

About [5-[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]-(4-methylpiperazin-1-yl)methanone

[5-[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]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67385036) has the molecular formula C41H46N10O4 and a molecular weight of 742.89 g/mol. Its IUPAC name is [5-[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]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[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]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 67385036
• Molecular Formula: C41H46N10O4
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.37
• IUPAC Name: [5-[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]-(4-methylpiperazin-1-yl)methanone
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(C)CC4)nc3)cn2)cc1
• InChI: InChI=1S/C41H46N10O4/c1-47-16-18-48(19-17-47)39(52)36-13-8-32(26-42-36)51-15-14-35-37(45-41(46-38(35)51)49-20-22-55-23-21-49)31-24-43-40(44-25-31)50(27-29-4-9-33(53-2)10-5-29)28-30-6-11-34(54-3)12-7-30/h4-13,24-26H,14-23,27-28H2,1-3H3
• InChIKey: MLXNYBRQHJYNJF-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 125.41 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	4.47
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 [5-[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]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [5-[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]-(4-methylpiperazin-1-yl)methanone (CID 67385036) is [5-[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]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-[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]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [5-[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]-(4-methylpiperazin-1-yl)methanone is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(C)CC4)nc3)cn2)cc1.

What is the InChIKey of [5-[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]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is MLXNYBRQHJYNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N10O4/c1-47-16-18-48(19-17-47)39(52)36-13-8-32(26-42-36)51-15-14-35-37(45-41(46-38(35)51)49-20-22-55-23-21-49)31-24-43-40(44-25-31)50(27-29-4-9-33(53-2)10-5-29)28-30-6-11-34(54-3)12-7-30/h4-13,24-26H,14-23,27-28H2,1-3H3.

What are the key properties of [5-[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]-(4-methylpiperazin-1-yl)methanone?

[5-[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]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 742.89 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[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]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67385036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).