1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine

C23H30FN7O — CID 145095445

About 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine

1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine (PubChem CID 145095445) has the molecular formula C23H30FN7O and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine.

Molecular Properties

• Compound Name: 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine
• PubChem CID: 145095445
• Molecular Formula: C23H30FN7O
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.25
• IUPAC Name: 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine
• SMILES: C=CC(=O)N1CC2(CC(Nc3nc(Nc4ccc5c(c4)CN(C)C5)ncc3F)C2)C1.CN
• InChI: InChI=1S/C22H25FN6O.CH5N/c1-3-19(30)29-12-22(13-29)7-17(8-22)25-20-18(23)9-24-21(27-20)26-16-5-4-14-10-28(2)11-15(14)6-16;1-2/h3-6,9,17H,1,7-8,10-13H2,2H3,(H2,24,25,26,27);2H2,1H3
• InChIKey: HSLMCBJQBCYZJS-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 99.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine?

The IUPAC name of 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine (CID 145095445) is 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine.

What is the SMILES notation for 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine?

The canonical SMILES for 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine is C=CC(=O)N1CC2(CC(Nc3nc(Nc4ccc5c(c4)CN(C)C5)ncc3F)C2)C1.CN.

What is the InChIKey of 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine?

The InChIKey is HSLMCBJQBCYZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O.CH5N/c1-3-19(30)29-12-22(13-29)7-17(8-22)25-20-18(23)9-24-21(27-20)26-16-5-4-14-10-28(2)11-15(14)6-16;1-2/h3-6,9,17H,1,7-8,10-13H2,2H3,(H2,24,25,26,27);2H2,1H3.

What are the key properties of 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine?

1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine has a molecular weight of 439.54 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-fluoro-2-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[3.3]heptan-2-yl]prop-2-en-1-one;methanamine is sourced from PubChem (CID 145095445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).