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

C41H47N9O5S — CID 67386151

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

N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 67386151) has the molecular formula C41H47N9O5S and a molecular weight of 777.95 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-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-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 67386151
• Molecular Formula: C41H47N9O5S
• Molecular Weight: 777.95 g/mol
• Exact Mass: 777.34
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-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)nc4c3CCN4c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)cn2)cc1
• InChI: InChI=1S/C41H47N9O5S/c1-46-17-19-49(20-18-46)56(51,52)36-6-4-5-33(25-36)50-16-15-37-38(44-41(45-39(37)50)47-21-23-55-24-22-47)32-26-42-40(43-27-32)48(28-30-7-11-34(53-2)12-8-30)29-31-9-13-35(54-3)14-10-31/h4-14,25-27H,15-24,28-29H2,1-3H3
• InChIKey: RSTPNRKCXMRVLZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 129.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.95
LogP ≤ 5	4.62
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 N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-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-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 67386151) is N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-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-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-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-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-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)nc4c3CCN4c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)cn2)cc1.

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

The InChIKey is RSTPNRKCXMRVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N9O5S/c1-46-17-19-49(20-18-46)56(51,52)36-6-4-5-33(25-36)50-16-15-37-38(44-41(45-39(37)50)47-21-23-55-24-22-47)32-26-42-40(43-27-32)48(28-30-7-11-34(53-2)12-8-30)29-31-9-13-35(54-3)14-10-31/h4-14,25-27H,15-24,28-29H2,1-3H3.

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

N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 777.95 g/mol, XLogP of 4.62, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 67386151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).