2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine

C29H40FN7O — CID 155709567

About 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine

2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine (PubChem CID 155709567) has the molecular formula C29H40FN7O and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine.

Molecular Properties

• Compound Name: 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine
• PubChem CID: 155709567
• Molecular Formula: C29H40FN7O
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.33
• IUPAC Name: 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine
• SMILES: CC(C)(CF)c1cc(Nc2nc(Nc3ccc4c(c3)CCNC4(C)C)ncc2C=O)ccn1.CNC(C)C
• InChI: InChI=1S/C25H29FN6O.C4H11N/c1-24(2,15-26)21-12-19(8-9-27-21)30-22-17(14-33)13-28-23(32-22)31-18-5-6-20-16(11-18)7-10-29-25(20,3)4;1-4(2)5-3/h5-6,8-9,11-14,29H,7,10,15H2,1-4H3,(H2,27,28,30,31,32);4-5H,1-3H3
• InChIKey: GNQZMPGSQOFAQX-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 103.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine?

The IUPAC name of 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine (CID 155709567) is 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine.

What is the SMILES notation for 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine?

The canonical SMILES for 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine is CC(C)(CF)c1cc(Nc2nc(Nc3ccc4c(c3)CCNC4(C)C)ncc2C=O)ccn1.CNC(C)C.

What is the InChIKey of 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine?

The InChIKey is GNQZMPGSQOFAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O.C4H11N/c1-24(2,15-26)21-12-19(8-9-27-21)30-22-17(14-33)13-28-23(32-22)31-18-5-6-20-16(11-18)7-10-29-25(20,3)4;1-4(2)5-3/h5-6,8-9,11-14,29H,7,10,15H2,1-4H3,(H2,27,28,30,31,32);4-5H,1-3H3.

What are the key properties of 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine?

2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine has a molecular weight of 521.69 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-4-[[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carbaldehyde;N-methylpropan-2-amine is sourced from PubChem (CID 155709567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).