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

C30H44ClFN6O3 — CID 18444942

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

3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444942) has the molecular formula C30H44ClFN6O3 and a molecular weight of 591.17 g/mol. Its IUPAC name is 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 18444942
• Molecular Formula: C30H44ClFN6O3
• Molecular Weight: 591.17 g/mol
• Exact Mass: 590.31
• IUPAC Name: 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(Cl)c(N2Cc3cnc(NCCCCCN(C(C)C)C(C)C)nc3N(C3CCCC3)C2=O)c1F
• InChI: InChI=1S/C30H44ClFN6O3/c1-19(2)36(20(3)4)15-11-7-10-14-33-29-34-17-21-18-37(27-25(31)23(40-5)16-24(41-6)26(27)32)30(39)38(28(21)35-29)22-12-8-9-13-22/h16-17,19-20,22H,7-15,18H2,1-6H3,(H,33,34,35)
• InChIKey: YFVDOHHRZUIDHG-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.17
LogP ≤ 5	6.88
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 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444942) is 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(NCCCCCN(C(C)C)C(C)C)nc3N(C3CCCC3)C2=O)c1F.

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

The InChIKey is YFVDOHHRZUIDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44ClFN6O3/c1-19(2)36(20(3)4)15-11-7-10-14-33-29-34-17-21-18-37(27-25(31)23(40-5)16-24(41-6)26(27)32)30(39)38(28(21)35-29)22-12-8-9-13-22/h16-17,19-20,22H,7-15,18H2,1-6H3,(H,33,34,35).

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

3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 591.17 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).