[4-[4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C42H47N9O4 — CID 67385531

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]phenyl]-(4-methylpiperazin-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]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 67385531) has the molecular formula C42H47N9O4 and a molecular weight of 741.90 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]phenyl]-(4-methylpiperazin-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]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 67385531
• Molecular Formula: C42H47N9O4
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.38
• 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]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(C)CC4)cc3)cn2)cc1
• InChI: InChI=1S/C42H47N9O4/c1-47-18-20-48(21-19-47)40(52)32-8-10-34(11-9-32)51-17-16-37-38(45-42(46-39(37)51)49-22-24-55-25-23-49)33-26-43-41(44-27-33)50(28-30-4-12-35(53-2)13-5-30)29-31-6-14-36(54-3)15-7-31/h4-15,26-27H,16-25,28-29H2,1-3H3
• InChIKey: YXXFPDOZUPNYII-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 112.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.90
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
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]phenyl]-(4-methylpiperazin-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]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 67385531) 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]phenyl]-(4-methylpiperazin-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]phenyl]-(4-methylpiperazin-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]phenyl]-(4-methylpiperazin-1-yl)methanone is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(C(=O)N4CCN(C)CC4)cc3)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]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is YXXFPDOZUPNYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O4/c1-47-18-20-48(21-19-47)40(52)32-8-10-34(11-9-32)51-17-16-37-38(45-42(46-39(37)51)49-22-24-55-25-23-49)33-26-43-41(44-27-33)50(28-30-4-12-35(53-2)13-5-30)29-31-6-14-36(54-3)15-7-31/h4-15,26-27H,16-25,28-29H2,1-3H3.

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]phenyl]-(4-methylpiperazin-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]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 741.90 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 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]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 67385531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).