1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine

C21H28FN7O2S — CID 123977376

About 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine

1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine (PubChem CID 123977376) has the molecular formula C21H28FN7O2S and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine
• PubChem CID: 123977376
• Molecular Formula: C21H28FN7O2S
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.20
• IUPAC Name: 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine
• SMILES: CNc1nc2c(F)cccc2n1-c1nc(C(C)C=S(C)(N)=O)cc(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C21H28FN7O2S/c1-13(12-32(4,23)30)16-10-18(28-8-9-31-11-14(28)2)26-21(25-16)29-17-7-5-6-15(22)19(17)27-20(29)24-3/h5-7,10,12-14H,8-9,11H2,1-4H3,(H2,23,30)(H,24,27)/t13?,14-,32?/m1/s1
• InChIKey: DFFIEJXLGRRBEB-OVYCIKBLSA-N
• XLogP: 1.91
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine?

The IUPAC name of 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine (CID 123977376) is 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine.

What is the SMILES notation for 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine?

The canonical SMILES for 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine is CNc1nc2c(F)cccc2n1-c1nc(C(C)C=S(C)(N)=O)cc(N2CCOC[C@H]2C)n1.

What is the InChIKey of 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine?

The InChIKey is DFFIEJXLGRRBEB-OVYCIKBLSA-N. The full InChI is InChI=1S/C21H28FN7O2S/c1-13(12-32(4,23)30)16-10-18(28-8-9-31-11-14(28)2)26-21(25-16)29-17-7-5-6-15(22)19(17)27-20(29)24-3/h5-7,10,12-14H,8-9,11H2,1-4H3,(H2,23,30)(H,24,27)/t13?,14-,32?/m1/s1.

What are the key properties of 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine?

1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine has a molecular weight of 461.57 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine is sourced from PubChem (CID 123977376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).