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

C37H39N7O3 — CID 67385516

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

N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 67385516) has the molecular formula C37H39N7O3 and a molecular weight of 629.77 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 67385516
• Molecular Formula: C37H39N7O3
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.31
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccccc3C)cn2)cc1
• InChI: InChI=1S/C37H39N7O3/c1-26-6-4-5-7-33(26)44-17-16-32-34(40-37(41-35(32)44)42-18-20-47-21-19-42)29-22-38-36(39-23-29)43(24-27-8-12-30(45-2)13-9-27)25-28-10-14-31(46-3)15-11-28/h4-15,22-23H,16-21,24-25H2,1-3H3
• InChIKey: QAFBJNZRIUIWEJ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 88.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 67385516) is N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

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

The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccccc3C)cn2)cc1.

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

The InChIKey is QAFBJNZRIUIWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O3/c1-26-6-4-5-7-33(26)44-17-16-32-34(40-37(41-35(32)44)42-18-20-47-21-19-42)29-22-38-36(39-23-29)43(24-27-8-12-30(45-2)13-9-27)25-28-10-14-31(46-3)15-11-28/h4-15,22-23H,16-21,24-25H2,1-3H3.

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

N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 629.77 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(4-methoxyphenyl)methyl]-5-[7-(2-methylphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 67385516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).