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

C42H48N10O4 — CID 67385737

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]-3-pyridinyl]-(4-ethylpiperazin-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]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 67385737) has the molecular formula C42H48N10O4 and a molecular weight of 756.91 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]-3-pyridinyl]-(4-ethylpiperazin-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]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
• PubChem CID: 67385737
• Molecular Formula: C42H48N10O4
• Molecular Weight: 756.91 g/mol
• Exact Mass: 756.39
• 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]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
• SMILES: CCN1CCN(C(=O)c2cncc(N3CCc4c(-c5cnc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)nc5)nc(N5CCOCC5)nc43)c2)CC1
• InChI: InChI=1S/C42H48N10O4/c1-4-48-15-17-49(18-16-48)40(53)32-23-34(27-43-24-32)52-14-13-37-38(46-42(47-39(37)52)50-19-21-56-22-20-50)33-25-44-41(45-26-33)51(28-30-5-9-35(54-2)10-6-30)29-31-7-11-36(55-3)12-8-31/h5-12,23-27H,4,13-22,28-29H2,1-3H3
• InChIKey: IRUUNFMRZVWOOQ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 125.41 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.91
LogP ≤ 5	4.86
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]-3-pyridinyl]-(4-ethylpiperazin-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]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (CID 67385737) 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]-3-pyridinyl]-(4-ethylpiperazin-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]-3-pyridinyl]-(4-ethylpiperazin-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]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cncc(N3CCc4c(-c5cnc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)nc5)nc(N5CCOCC5)nc43)c2)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]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?

The InChIKey is IRUUNFMRZVWOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N10O4/c1-4-48-15-17-49(18-16-48)40(53)32-23-34(27-43-24-32)52-14-13-37-38(46-42(47-39(37)52)50-19-21-56-22-20-50)33-25-44-41(45-26-33)51(28-30-5-9-35(54-2)10-6-30)29-31-7-11-36(55-3)12-8-31/h5-12,23-27H,4,13-22,28-29H2,1-3H3.

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]-3-pyridinyl]-(4-ethylpiperazin-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]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 756.91 g/mol, XLogP of 4.86, 12 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]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 67385737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).