1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea

C29H35F3N10O2 — CID 163801426

About 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea

1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea (PubChem CID 163801426) has the molecular formula C29H35F3N10O2 and a molecular weight of 612.66 g/mol. Its IUPAC name is 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea
• PubChem CID: 163801426
• Molecular Formula: C29H35F3N10O2
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.29
• IUPAC Name: 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2ccccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1
• InChI: InChI=1S/C29H35F3N10O2/c1-4-34-28(43)38-27-35-20-7-5-6-8-22(20)41(27)26-36-21(15-23(37-26)40-13-14-44-16-17(40)2)24-18(3)39-42(25(24)29(30,31)32)19-9-11-33-12-10-19/h5-8,15,17,19,33H,4,9-14,16H2,1-3H3,(H2,34,35,38,43)/t17-/m1/s1
• InChIKey: NFHRCJIWCGPIMQ-QGZVFWFLSA-N
• XLogP: 4.30
• TPSA: 127.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea (CID 163801426) is 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2ccccc2n1-c1nc(-c2c(C)nn(C3CCNCC3)c2C(F)(F)F)cc(N2CCOC[C@H]2C)n1.

What is the InChIKey of 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea?

The InChIKey is NFHRCJIWCGPIMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H35F3N10O2/c1-4-34-28(43)38-27-35-20-7-5-6-8-22(20)41(27)26-36-21(15-23(37-26)40-13-14-44-16-17(40)2)24-18(3)39-42(25(24)29(30,31)32)19-9-11-33-12-10-19/h5-8,15,17,19,33H,4,9-14,16H2,1-3H3,(H2,34,35,38,43)/t17-/m1/s1.

What are the key properties of 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea?

1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea has a molecular weight of 612.66 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]urea is sourced from PubChem (CID 163801426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).