[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]-morpholin-4-ylmethanone

C40H43N9O5 — CID 67385750

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]-morpholin-4-ylmethanone

[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]-morpholin-4-ylmethanone (PubChem CID 67385750) has the molecular formula C40H43N9O5 and a molecular weight of 729.84 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]-morpholin-4-ylmethanone.

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]-morpholin-4-ylmethanone
• PubChem CID: 67385750
• Molecular Formula: C40H43N9O5
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.34
• 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]-morpholin-4-ylmethanone
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cncc(C(=O)N4CCOCC4)c3)cn2)cc1
• InChI: InChI=1S/C40H43N9O5/c1-51-33-7-3-28(4-8-33)26-48(27-29-5-9-34(52-2)10-6-29)39-42-23-31(24-43-39)36-35-11-12-49(37(35)45-40(44-36)47-15-19-54-20-16-47)32-21-30(22-41-25-32)38(50)46-13-17-53-18-14-46/h3-10,21-25H,11-20,26-27H2,1-2H3
• InChIKey: NHVOZSZGPNRVET-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 131.40 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	4.56
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]-morpholin-4-ylmethanone?

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]-morpholin-4-ylmethanone (CID 67385750) 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]-morpholin-4-ylmethanone.

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]-morpholin-4-ylmethanone?

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]-morpholin-4-ylmethanone is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3cncc(C(=O)N4CCOCC4)c3)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]-3-pyridinyl]-morpholin-4-ylmethanone?

The InChIKey is NHVOZSZGPNRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N9O5/c1-51-33-7-3-28(4-8-33)26-48(27-29-5-9-34(52-2)10-6-29)39-42-23-31(24-43-39)36-35-11-12-49(37(35)45-40(44-36)47-15-19-54-20-16-47)32-21-30(22-41-25-32)38(50)46-13-17-53-18-14-46/h3-10,21-25H,11-20,26-27H2,1-2H3.

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]-morpholin-4-ylmethanone?

[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]-morpholin-4-ylmethanone has a molecular weight of 729.84 g/mol, XLogP of 4.56, 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]-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67385750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).