tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate

C30H38FN9O3 — CID 166041993

About tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 166041993) has the molecular formula C30H38FN9O3 and a molecular weight of 591.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 166041993
• Molecular Formula: C30H38FN9O3
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.31
• IUPAC Name: tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1-c1cc(N2CCOC[C@H]2C)nc(-n2c(N)nc3ccccc32)n1
• InChI: InChI=1S/C30H38FN9O3/c1-18-17-42-15-14-38(18)24-16-22(34-28(35-24)39-23-9-7-6-8-21(23)33-27(39)32)25-19(2)36-40(26(25)31)20-10-12-37(13-11-20)29(41)43-30(3,4)5/h6-9,16,18,20H,10-15,17H2,1-5H3,(H2,32,33)/t18-/m1/s1
• InChIKey: RPGKFAUECQJRGP-GOSISDBHSA-N
• XLogP: 4.51
• TPSA: 129.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 166041993) is tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1-c1cc(N2CCOC[C@H]2C)nc(-n2c(N)nc3ccccc32)n1.

What is the InChIKey of tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is RPGKFAUECQJRGP-GOSISDBHSA-N. The full InChI is InChI=1S/C30H38FN9O3/c1-18-17-42-15-14-38(18)24-16-22(34-28(35-24)39-23-9-7-6-8-21(23)33-27(39)32)25-19(2)36-40(26(25)31)20-10-12-37(13-11-20)29(41)43-30(3,4)5/h6-9,16,18,20H,10-15,17H2,1-5H3,(H2,32,33)/t18-/m1/s1.

What are the key properties of tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 591.69 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-(2-aminobenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-5-fluoro-3-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166041993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).