1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea

C39H38N6O5S — CID 158016348

About 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea

1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea (PubChem CID 158016348) has the molecular formula C39H38N6O5S and a molecular weight of 702.84 g/mol. Its IUPAC name is 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea
• PubChem CID: 158016348
• Molecular Formula: C39H38N6O5S
• Molecular Weight: 702.84 g/mol
• Exact Mass: 702.26
• IUPAC Name: 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea
• SMILES: COc1cc(Cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(S(=O)(=O)C2CC2)c1
• InChI: InChI=1S/C39H38N6O5S/c1-24(2)34-23-37(45(44-34)27-11-9-25(3)10-12-27)43-39(46)41-33-15-16-35(32-8-6-5-7-31(32)33)50-38-17-18-40-36(42-38)21-26-19-28(49-4)22-30(20-26)51(47,48)29-13-14-29/h5-12,15-20,22-24,29H,13-14,21H2,1-4H3,(H2,41,43,46)
• InChIKey: FFNAFLHTGBBQHV-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 137.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.84
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?

The IUPAC name of 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea (CID 158016348) is 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?

The canonical SMILES for 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea is COc1cc(Cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)C)nn4-c4ccc(C)cc4)c4ccccc34)n2)cc(S(=O)(=O)C2CC2)c1.

What is the InChIKey of 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?

The InChIKey is FFNAFLHTGBBQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O5S/c1-24(2)34-23-37(45(44-34)27-11-9-25(3)10-12-27)43-39(46)41-33-15-16-35(32-8-6-5-7-31(32)33)50-38-17-18-40-36(42-38)21-26-19-28(49-4)22-30(20-26)51(47,48)29-13-14-29/h5-12,15-20,22-24,29H,13-14,21H2,1-4H3,(H2,41,43,46).

What are the key properties of 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea?

1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea has a molecular weight of 702.84 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(3-cyclopropylsulfonyl-5-methoxyphenyl)methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl]urea is sourced from PubChem (CID 158016348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).