bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate

C70H87N7O12 — CID 167674840

About bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate

bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate (PubChem CID 167674840) has the molecular formula C70H87N7O12 and a molecular weight of 1218.50 g/mol. Its IUPAC name is bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate.

Molecular Properties

• Compound Name: bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate
• PubChem CID: 167674840
• Molecular Formula: C70H87N7O12
• Molecular Weight: 1218.50 g/mol
• Exact Mass: 1217.64
• IUPAC Name: bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate
• SMILES: CC1(C)CC2OC2c2ccccc21.CC1(C)C[C@@H](O)[C@H](N)c2ccccc21.CC1(C)C[C@@H](O)[C@H](N)c2ccccc21.Cc1ncc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4ccccc4C(C)(C)C[C@H]3O)cc2C)cn1.O.O=C(O)[C@@H](O)CO.O=C=O
• InChI: InChI=1S/C30H31N5O2.2C12H17NO.C12H14O.C3H6O4.CO2.H2O/c1-18-14-24(27(20-10-6-5-7-11-20)34-26(18)21-16-31-19(2)32-17-21)33-29(37)35-28-22-12-8-9-13-23(22)30(3,4)15-25(28)36;2*1-12(2)7-10(14)11(13)8-5-3-4-6-9(8)12;1-12(2)7-10-11(13-10)8-5-3-4-6-9(8)12;4-1-2(5)3(6)7;2-1-3;/h5-14,16-17,25,28,36H,15H2,1-4H3,(H2,33,35,37);2*3-6,10-11,14H,7,13H2,1-2H3;3-6,10-11H,7H2,1-2H3;2,4-5H,1H2,(H,6,7);;1H2/t25-,28-;2*10-,11-;;2-;;/m111.0../s1
• InChIKey: LKXYQEJHWBJFDF-CKFCZOQWSA-N
• XLogP: 9.01
• TPSA: 348.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1218.50
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate?

The IUPAC name of bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate (CID 167674840) is bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate.

What is the SMILES notation for bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate?

The canonical SMILES for bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate is CC1(C)CC2OC2c2ccccc21.CC1(C)C[C@@H](O)[C@H](N)c2ccccc21.CC1(C)C[C@@H](O)[C@H](N)c2ccccc21.Cc1ncc(-c2nc(-c3ccccc3)c(NC(=O)N[C@@H]3c4ccccc4C(C)(C)C[C@H]3O)cc2C)cn1.O.O=C(O)[C@@H](O)CO.O=C=O.

What is the InChIKey of bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate?

The InChIKey is LKXYQEJHWBJFDF-CKFCZOQWSA-N. The full InChI is InChI=1S/C30H31N5O2.2C12H17NO.C12H14O.C3H6O4.CO2.H2O/c1-18-14-24(27(20-10-6-5-7-11-20)34-26(18)21-16-31-19(2)32-17-21)33-29(37)35-28-22-12-8-9-13-23(22)30(3,4)15-25(28)36;2*1-12(2)7-10(14)11(13)8-5-3-4-6-9(8)12;1-12(2)7-10-11(13-10)8-5-3-4-6-9(8)12;4-1-2(5)3(6)7;2-1-3;/h5-14,16-17,25,28,36H,15H2,1-4H3,(H2,33,35,37);2*3-6,10-11,14H,7,13H2,1-2H3;3-6,10-11H,7H2,1-2H3;2,4-5H,1H2,(H,6,7);;1H2/t25-,28-;2*10-,11-;;2-;;/m111.0../s1.

What are the key properties of bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate?

bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate has a molecular weight of 1218.50 g/mol, XLogP of 9.01, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R,2R)-1-amino-4,4-dimethyl-2,3-dihydro-1H-naphthalen-2-ol);carbon dioxide;(2S)-2,3-dihydroxypropanoic acid;3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxirene;1-[(1R,2R)-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;hydrate is sourced from PubChem (CID 167674840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).