1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C30H35FN8O2 — CID 71015382

About 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71015382) has the molecular formula C30H35FN8O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 71015382
• Molecular Formula: C30H35FN8O2
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.29
• IUPAC Name: 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N(C)C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1
• InChI: InChI=1S/C30H35FN8O2/c1-20-27(22-16-32-29(33-17-22)37(2)3)36-39(24-8-6-5-7-9-24)28(20)35-30(40)34-26-19-38(14-15-41-4)18-25(26)21-10-12-23(31)13-11-21/h5-13,16-17,25-26H,14-15,18-19H2,1-4H3,(H2,34,35,40)/t25-,26+/m0/s1
• InChIKey: CGWALPHMFOTNDM-IZZNHLLZSA-N
• XLogP: 4.08
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71015382) is 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N(C)C)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)cc2)C1.

What is the InChIKey of 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The InChIKey is CGWALPHMFOTNDM-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-20-27(22-16-32-29(33-17-22)37(2)3)36-39(24-8-6-5-7-9-24)28(20)35-30(40)34-26-19-38(14-15-41-4)18-25(26)21-10-12-23(31)13-11-21/h5-13,16-17,25-26H,14-15,18-19H2,1-4H3,(H2,34,35,40)/t25-,26+/m0/s1.

What are the key properties of 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 558.66 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71015382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).