1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine

C27H34FN9O — CID 167548907

About 1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine

1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine (PubChem CID 167548907) has the molecular formula C27H34FN9O and a molecular weight of 519.63 g/mol. Its IUPAC name is 1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine
• PubChem CID: 167548907
• Molecular Formula: C27H34FN9O
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.29
• IUPAC Name: 1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine
• SMILES: CNc1nc2ccc(F)cc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C)cc(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C27H34FN9O/c1-16-15-38-12-11-35(16)24-14-22(25-17(2)34-37(18(25)3)20-7-9-30-10-8-20)32-27(33-24)36-23-13-19(28)5-6-21(23)31-26(36)29-4/h5-6,13-14,16,20,30H,7-12,15H2,1-4H3,(H,29,31)/t16-/m1/s1
• InChIKey: LUFWTZXZSWWZAZ-MRXNPFEDSA-N
• XLogP: 3.63
• TPSA: 97.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine (CID 167548907) is 1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine.

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

The canonical SMILES for 1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine is CNc1nc2ccc(F)cc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C)cc(N2CCOC[C@H]2C)n1.

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

The InChIKey is LUFWTZXZSWWZAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H34FN9O/c1-16-15-38-12-11-35(16)24-14-22(25-17(2)34-37(18(25)3)20-7-9-30-10-8-20)32-27(33-24)36-23-13-19(28)5-6-21(23)31-26(36)29-4/h5-6,13-14,16,20,30H,7-12,15H2,1-4H3,(H,29,31)/t16-/m1/s1.

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

1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine has a molecular weight of 519.63 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-6-fluoro-N-methylbenzimidazol-2-amine is sourced from PubChem (CID 167548907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).