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

C26H33N9O — CID 59244213

About 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

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 59244213) has the molecular formula C26H33N9O and a molecular weight of 487.61 g/mol. Its IUPAC name is 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: 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: 59244213
• Molecular Formula: C26H33N9O
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.28
• IUPAC Name: 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: CN1CCN(Cc2ccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)CC1
• InChI: InChI=1S/C26H33N9O/c1-32-8-10-33(11-9-32)18-19-2-4-21(5-3-19)35-7-6-22-23(20-16-28-25(27)29-17-20)30-26(31-24(22)35)34-12-14-36-15-13-34/h2-5,16-17H,6-15,18H2,1H3,(H2,27,28,29)
• InChIKey: BDNMMZKQDZZLBX-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
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 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 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 59244213) is 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 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 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 CN1CCN(Cc2ccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)CC1.

What is the InChIKey of 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 BDNMMZKQDZZLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O/c1-32-8-10-33(11-9-32)18-19-2-4-21(5-3-19)35-7-6-22-23(20-16-28-25(27)29-17-20)30-26(31-24(22)35)34-12-14-36-15-13-34/h2-5,16-17H,6-15,18H2,1H3,(H2,27,28,29).

What are the key properties of 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?

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 487.61 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 59244213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).