1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea

C30H30FN5O2 — CID 137429947

About 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea

1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea (PubChem CID 137429947) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea
• PubChem CID: 137429947
• Molecular Formula: C30H30FN5O2
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.24
• IUPAC Name: 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea
• SMILES: Cc1ncc(-c2nc(-c3ccccc3)c(NC(=O)NC3c4cc(F)ccc4C(C)(C)C[C@H]3O)cc2C)cn1
• InChI: InChI=1S/C30H30FN5O2/c1-17-12-24(27(19-8-6-5-7-9-19)35-26(17)20-15-32-18(2)33-16-20)34-29(38)36-28-22-13-21(31)10-11-23(22)30(3,4)14-25(28)37/h5-13,15-16,25,28,37H,14H2,1-4H3,(H2,34,36,38)/t25-,28?/m1/s1
• InChIKey: ZUENFJCLHKICAT-RXVAYIKUSA-N
• XLogP: 5.87
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea?

The IUPAC name of 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea (CID 137429947) is 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea.

What is the SMILES notation for 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea?

The canonical SMILES for 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea is Cc1ncc(-c2nc(-c3ccccc3)c(NC(=O)NC3c4cc(F)ccc4C(C)(C)C[C@H]3O)cc2C)cn1.

What is the InChIKey of 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea?

The InChIKey is ZUENFJCLHKICAT-RXVAYIKUSA-N. The full InChI is InChI=1S/C30H30FN5O2/c1-17-12-24(27(19-8-6-5-7-9-19)35-26(17)20-15-32-18(2)33-16-20)34-29(38)36-28-22-13-21(31)10-11-23(22)30(3,4)14-25(28)37/h5-13,15-16,25,28,37H,14H2,1-4H3,(H2,34,36,38)/t25-,28?/m1/s1.

What are the key properties of 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea?

1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea has a molecular weight of 511.60 g/mol, XLogP of 5.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-7-fluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[5-methyl-6-(2-methylpyrimidin-5-yl)-2-phenyl-3-pyridinyl]urea is sourced from PubChem (CID 137429947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).