[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C26H31N9O2 — CID 59244527

About [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 59244527) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 59244527
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2cccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1
• InChI: InChI=1S/C26H31N9O2/c1-32-7-9-33(10-8-32)24(36)18-3-2-4-20(15-18)35-6-5-21-22(19-16-28-25(27)29-17-19)30-26(31-23(21)35)34-11-13-37-14-12-34/h2-4,15-17H,5-14H2,1H3,(H2,27,28,29)
• InChIKey: WLFNJMGPVOWFPV-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	1.43
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 [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 59244527) is [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1.

What is the InChIKey of [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is WLFNJMGPVOWFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-32-7-9-33(10-8-32)24(36)18-3-2-4-20(15-18)35-6-5-21-22(19-16-28-25(27)29-17-19)30-26(31-23(21)35)34-11-13-37-14-12-34/h2-4,15-17H,5-14H2,1H3,(H2,27,28,29).

What are the key properties of [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?

[3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 501.60 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 59244527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).