1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine

C27H29FN10O — CID 168831930

About 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine

1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine (PubChem CID 168831930) has the molecular formula C27H29FN10O and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
• PubChem CID: 168831930
• Molecular Formula: C27H29FN10O
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.25
• IUPAC Name: 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine
• SMILES: CNc1nc2ccccc2n1-c1nc(-c2c(C)nn(-c3cnc(N)c(F)c3)c2C)cc(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C27H29FN10O/c1-15-14-39-10-9-36(15)23-12-21(24-16(2)35-38(17(24)3)18-11-19(28)25(29)31-13-18)33-27(34-23)37-22-8-6-5-7-20(22)32-26(37)30-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,29,31)(H,30,32)/t15-/m1/s1
• InChIKey: YDBSUWMINAXOQA-OAHLLOKOSA-N
• XLogP: 3.67
• TPSA: 124.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

The IUPAC name of 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine (CID 168831930) is 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine.

What is the SMILES notation for 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

The canonical SMILES for 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine is CNc1nc2ccccc2n1-c1nc(-c2c(C)nn(-c3cnc(N)c(F)c3)c2C)cc(N2CCOC[C@H]2C)n1.

What is the InChIKey of 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

The InChIKey is YDBSUWMINAXOQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H29FN10O/c1-15-14-39-10-9-36(15)23-12-21(24-16(2)35-38(17(24)3)18-11-19(28)25(29)31-13-18)33-27(34-23)37-22-8-6-5-7-20(22)32-26(37)30-4/h5-8,11-13,15H,9-10,14H2,1-4H3,(H2,29,31)(H,30,32)/t15-/m1/s1.

What are the key properties of 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine?

1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine has a molecular weight of 528.60 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(6-amino-5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-methylbenzimidazol-2-amine is sourced from PubChem (CID 168831930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).