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

C41H48N10O3 — CID 59628456

About 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(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,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 59628456) has the molecular formula C41H48N10O3 and a molecular weight of 728.90 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,N-bis[(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,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• PubChem CID: 59628456
• Molecular Formula: C41H48N10O3
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.39
• 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,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine
• SMILES: CCN1CCN(c2cc(N3CCc4c(-c5cnc(N(Cc6ccc(OC)cc6)Cc6ccc(OC)cc6)nc5)nc(N5CCOCC5)nc43)ccn2)CC1
• InChI: InChI=1S/C41H48N10O3/c1-4-47-17-19-48(20-18-47)37-25-33(13-15-42-37)51-16-14-36-38(45-41(46-39(36)51)49-21-23-54-24-22-49)32-26-43-40(44-27-32)50(28-30-5-9-34(52-2)10-6-30)29-31-7-11-35(53-3)12-8-31/h5-13,15,25-27H,4,14,16-24,28-29H2,1-3H3
• InChIKey: WXGCJMLJGAYZFC-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 108.34 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	5.23
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 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(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,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 59628456) is 5-[7-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-N,N-bis[(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,N-bis[(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,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine is CCN1CCN(c2cc(N3CCc4c(-c5cnc(N(Cc6ccc(OC)cc6)Cc6ccc(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,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine?

The InChIKey is WXGCJMLJGAYZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N10O3/c1-4-47-17-19-48(20-18-47)37-25-33(13-15-42-37)51-16-14-36-38(45-41(46-39(36)51)49-21-23-54-24-22-49)32-26-43-40(44-27-32)50(28-30-5-9-34(52-2)10-6-30)29-31-7-11-35(53-3)12-8-31/h5-13,15,25-27H,4,14,16-24,28-29H2,1-3H3.

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,N-bis[(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,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 728.90 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 13 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,N-bis[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 59628456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).