5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine

C39H45N9O4 — CID 59244751

About 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine

5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 59244751) has the molecular formula C39H45N9O4 and a molecular weight of 703.85 g/mol. Its IUPAC name is 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• PubChem CID: 59244751
• Molecular Formula: C39H45N9O4
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.36
• IUPAC Name: 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccnc(OCCN(C)C)c3)cn2)cc1
• InChI: InChI=1S/C39H45N9O4/c1-45(2)17-22-52-35-23-31(13-15-40-35)48-16-14-34-36(43-39(44-37(34)48)46-18-20-51-21-19-46)30-24-41-38(42-25-30)47(26-28-5-9-32(49-3)10-6-28)27-29-7-11-33(50-4)12-8-29/h5-13,15,23-25H,14,16-22,26-27H2,1-4H3
• InChIKey: VXHXTNOZYXMPOT-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 114.33 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	5.02
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-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

The IUPAC name of 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 59244751) is 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

The canonical SMILES for 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccnc(OCCN(C)C)c3)cn2)cc1.

What is the InChIKey of 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

The InChIKey is VXHXTNOZYXMPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N9O4/c1-45(2)17-22-52-35-23-31(13-15-40-35)48-16-14-34-36(43-39(44-37(34)48)46-18-20-51-21-19-46)30-24-41-38(42-25-30)47(26-28-5-9-32(49-3)10-6-28)27-29-7-11-33(50-4)12-8-29/h5-13,15,23-25H,14,16-22,26-27H2,1-4H3.

What are the key properties of 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 703.85 g/mol, XLogP of 5.02, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 59244751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).