N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C42H49N9O3 — CID 67386485

About N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 67386485) has the molecular formula C42H49N9O3 and a molecular weight of 727.91 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 67386485
• Molecular Formula: C42H49N9O3
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.40
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(CCN4CCNCC4)cc3)cn2)cc1
• InChI: InChI=1S/C42H49N9O3/c1-52-36-11-5-32(6-12-36)29-50(30-33-7-13-37(53-2)14-8-33)41-44-27-34(28-45-41)39-38-16-20-51(40(38)47-42(46-39)49-23-25-54-26-24-49)35-9-3-31(4-10-35)15-19-48-21-17-43-18-22-48/h3-14,27-28,43H,15-26,29-30H2,1-2H3
• InChIKey: YSBJTMZBHNGXTL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 104.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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 N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 67386485) is N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-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-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3nc(N4CCOCC4)nc4c3CCN4c3ccc(CCN4CCNCC4)cc3)cn2)cc1.

What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is YSBJTMZBHNGXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N9O3/c1-52-36-11-5-32(6-12-36)29-50(30-33-7-13-37(53-2)14-8-33)41-44-27-34(28-45-41)39-38-16-20-51(40(38)47-42(46-39)49-23-25-54-26-24-49)35-9-3-31(4-10-35)15-19-48-21-17-43-18-22-48/h3-14,27-28,43H,15-26,29-30H2,1-2H3.

What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 727.91 g/mol, XLogP of 5.14, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(4-methoxyphenyl)methyl]-5-[2-morpholin-4-yl-7-[4-(2-piperazin-1-ylethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 67386485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).