3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C26H38ClFN6O3 — CID 18445155

About 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18445155) has the molecular formula C26H38ClFN6O3 and a molecular weight of 537.08 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 18445155
• Molecular Formula: C26H38ClFN6O3
• Molecular Weight: 537.08 g/mol
• Exact Mass: 536.27
• IUPAC Name: 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCN1C(=O)N(c2c(F)c(O)cc(OC)c2Cl)Cc2cnc(NCCCCCN(C(C)C)C(C)C)nc21
• InChI: InChI=1S/C26H38ClFN6O3/c1-7-32-24-18(15-34(26(32)36)23-21(27)20(37-6)13-19(35)22(23)28)14-30-25(31-24)29-11-9-8-10-12-33(16(2)3)17(4)5/h13-14,16-17,35H,7-12,15H2,1-6H3,(H,29,30,31)
• InChIKey: SNKHPSFIXQWORB-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.08
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18445155) is 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN1C(=O)N(c2c(F)c(O)cc(OC)c2Cl)Cc2cnc(NCCCCCN(C(C)C)C(C)C)nc21.

What is the InChIKey of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is SNKHPSFIXQWORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClFN6O3/c1-7-32-24-18(15-34(26(32)36)23-21(27)20(37-6)13-19(35)22(23)28)14-30-25(31-24)29-11-9-8-10-12-33(16(2)3)17(4)5/h13-14,16-17,35H,7-12,15H2,1-6H3,(H,29,30,31).

What are the key properties of 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 537.08 g/mol, XLogP of 5.65, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluoro-5-hydroxy-3-methoxyphenyl)-7-[5-[di(propan-2-yl)amino]pentylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18445155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).