3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C26H35ClF2N6O2 — CID 87687391

About 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 87687391) has the molecular formula C26H35ClF2N6O2 and a molecular weight of 537.06 g/mol. Its IUPAC name is 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 87687391
• Molecular Formula: C26H35ClF2N6O2
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.25
• IUPAC Name: 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CC(C)N(CCCCCNc1ncc2c(n1)N(C1CC1)C(=O)N(c1c(Cl)cc(F)c(O)c1F)C2)C(C)C
• InChI: InChI=1S/C26H35ClF2N6O2/c1-15(2)33(16(3)4)11-7-5-6-10-30-25-31-13-17-14-34(22-19(27)12-20(28)23(36)21(22)29)26(37)35(18-8-9-18)24(17)32-25/h12-13,15-16,18,36H,5-11,14H2,1-4H3,(H,30,31,32)
• InChIKey: VLHRPGCFPKSJQL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 87687391) is 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CC(C)N(CCCCCNc1ncc2c(n1)N(C1CC1)C(=O)N(c1c(Cl)cc(F)c(O)c1F)C2)C(C)C.

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

The InChIKey is VLHRPGCFPKSJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClF2N6O2/c1-15(2)33(16(3)4)11-7-5-6-10-30-25-31-13-17-14-34(22-19(27)12-20(28)23(36)21(22)29)26(37)35(18-8-9-18)24(17)32-25/h12-13,15-16,18,36H,5-11,14H2,1-4H3,(H,30,31,32).

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

3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 537.06 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-2,4-difluoro-3-hydroxyphenyl)-1-cyclopropyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 87687391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).