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

C42H49N9O3 — CID 67385883

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

N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 67385883) 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-[7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 67385883
• Molecular Formula: C42H49N9O3
• Molecular Weight: 727.91 g/mol
• Exact Mass: 727.40
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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)nc4c3CCN4c3ccc(CN4CCN(C)CC4)cc3)cn2)cc1
• InChI: InChI=1S/C42H49N9O3/c1-47-18-20-48(21-19-47)28-31-4-10-35(11-5-31)51-17-16-38-39(45-42(46-40(38)51)49-22-24-54-25-23-49)34-26-43-41(44-27-34)50(29-32-6-12-36(52-2)13-7-32)30-33-8-14-37(53-3)15-9-33/h4-15,26-27H,16-25,28-30H2,1-3H3
• InChIKey: QDYMQFYUOKXQGV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 95.45 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.91
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
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-[7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 67385883) is N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-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)nc4c3CCN4c3ccc(CN4CCN(C)CC4)cc3)cn2)cc1.

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

The InChIKey is QDYMQFYUOKXQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N9O3/c1-47-18-20-48(21-19-47)28-31-4-10-35(11-5-31)51-17-16-38-39(45-42(46-40(38)51)49-22-24-54-25-23-49)34-26-43-41(44-27-34)50(29-32-6-12-36(52-2)13-7-32)30-33-8-14-37(53-3)15-9-33/h4-15,26-27H,16-25,28-30H2,1-3H3.

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

N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 727.91 g/mol, XLogP of 5.44, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(4-methoxyphenyl)methyl]-5-[7-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 67385883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).