2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione

C31H33FN6O4 — CID 122585190

About 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione

2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione (PubChem CID 122585190) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione
• PubChem CID: 122585190
• Molecular Formula: C31H33FN6O4
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.25
• IUPAC Name: 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione
• SMILES: CCCC[C@@H](Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(CF)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C31H33FN6O4/c1-4-5-11-23(25(17-32)38-29(39)21-9-6-7-10-22(21)30(38)40)35-28-27-24(12-8-15-33-27)36-31(37-28)34-18-19-13-14-20(41-2)16-26(19)42-3/h6-10,12-16,23,25H,4-5,11,17-18H2,1-3H3,(H2,34,35,36,37)/t23-,25?/m1/s1
• InChIKey: MGSPPSSMPOPACW-XQZUBTRRSA-N
• XLogP: 5.26
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione (CID 122585190) is 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione is CCCC[C@@H](Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)C(CF)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione?

The InChIKey is MGSPPSSMPOPACW-XQZUBTRRSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-4-5-11-23(25(17-32)38-29(39)21-9-6-7-10-22(21)30(38)40)35-28-27-24(12-8-15-33-27)36-31(37-28)34-18-19-13-14-20(41-2)16-26(19)42-3/h6-10,12-16,23,25H,4-5,11,17-18H2,1-3H3,(H2,34,35,36,37)/t23-,25?/m1/s1.

What are the key properties of 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione?

2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione has a molecular weight of 572.64 g/mol, XLogP of 5.26, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1-fluoroheptan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 122585190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).