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

C31H46F2N6O3 — CID 18444934

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

1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444934) has the molecular formula C31H46F2N6O3 and a molecular weight of 588.74 g/mol. Its IUPAC name is 1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 18444934
• Molecular Formula: C31H46F2N6O3
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.36
• IUPAC Name: 1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCOc1cc(OC)c(F)c(N2Cc3cnc(NCCCCCN(C(C)C)C(C)C)nc3N(C3CCCC3)C2=O)c1F
• InChI: InChI=1S/C31H46F2N6O3/c1-7-42-25-17-24(41-6)26(32)28(27(25)33)38-19-22-18-35-30(34-15-11-8-12-16-37(20(2)3)21(4)5)36-29(22)39(31(38)40)23-13-9-10-14-23/h17-18,20-21,23H,7-16,19H2,1-6H3,(H,34,35,36)
• InChIKey: MKHPFFSDESEVRI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
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 1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444934) is 1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1cc(OC)c(F)c(N2Cc3cnc(NCCCCCN(C(C)C)C(C)C)nc3N(C3CCCC3)C2=O)c1F.

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

The InChIKey is MKHPFFSDESEVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F2N6O3/c1-7-42-25-17-24(41-6)26(32)28(27(25)33)38-19-22-18-35-30(34-15-11-8-12-16-37(20(2)3)21(4)5)36-29(22)39(31(38)40)23-13-9-10-14-23/h17-18,20-21,23H,7-16,19H2,1-6H3,(H,34,35,36).

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

1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 588.74 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-3-(3-ethoxy-2,6-difluoro-5-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).