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

C33H40N10O2 — CID 59628463

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

5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 59628463) has the molecular formula C33H40N10O2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• PubChem CID: 59628463
• Molecular Formula: C33H40N10O2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.33
• IUPAC Name: 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• SMILES: CCN1CCN(c2cc(N3CCc4c(-c5cnc(NCc6ccc(OC)cc6)nc5)nc(N5CCOCC5)nc43)ccn2)CC1
• InChI: InChI=1S/C33H40N10O2/c1-3-40-12-14-41(15-13-40)29-20-26(8-10-34-29)43-11-9-28-30(38-33(39-31(28)43)42-16-18-45-19-17-42)25-22-36-32(37-23-25)35-21-24-4-6-27(44-2)7-5-24/h4-8,10,20,22-23H,3,9,11-19,21H2,1-2H3,(H,35,36,37)
• InChIKey: WHKUHNIPCOVQIR-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 107.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	3.62
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 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

The IUPAC name of 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 59628463) is 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

The canonical SMILES for 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is CCN1CCN(c2cc(N3CCc4c(-c5cnc(NCc6ccc(OC)cc6)nc5)nc(N5CCOCC5)nc43)ccn2)CC1.

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

The InChIKey is WHKUHNIPCOVQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N10O2/c1-3-40-12-14-41(15-13-40)29-20-26(8-10-34-29)43-11-9-28-30(38-33(39-31(28)43)42-16-18-45-19-17-42)25-22-36-32(37-23-25)35-21-24-4-6-27(44-2)7-5-24/h4-8,10,20,22-23H,3,9,11-19,21H2,1-2H3,(H,35,36,37).

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

5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 608.75 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 59628463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).