1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

C27H28N6O2 — CID 123327662

IUPAC1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1ncc(-c2nn(-c3ccccc3)c(NC(=O)NC3c4ccccc4C(C)(C)C3O)c2C)cn1
InChIInChI=1S/C27H28N6O2/c1-16-22(18-14-28-17(2)29-15-18)32-33(19-10-6-5-7-11-19)25(16)31-26(35)30-23-20-12-8-9-13-21(20)27(3,4)24(23)34/h5-15,23-24,34H,1-4H3,(H2,30,31,35)
InChIKeyQVGLORYSVWQEEO-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.46
Rot. Bonds4

About 1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 123327662) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID123327662
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1ncc(-c2nn(-c3ccccc3)c(NC(=O)NC3c4ccccc4C(C)(C)C3O)c2C)cn1
InChIInChI=1S/C27H28N6O2/c1-16-22(18-14-28-17(2)29-15-18)32-33(19-10-6-5-7-11-19)25(16)31-26(35)30-23-20-12-8-9-13-21(20)27(3,4)24(23)34/h5-15,23-24,34H,1-4H3,(H2,30,31,35)
InChIKeyQVGLORYSVWQEEO-UHFFFAOYSA-N
XLogP4.46
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 123327662) is 1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is Cc1ncc(-c2nn(-c3ccccc3)c(NC(=O)NC3c4ccccc4C(C)(C)C3O)c2C)cn1.
What is the InChIKey of 1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is QVGLORYSVWQEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-16-22(18-14-28-17(2)29-15-18)32-33(19-10-6-5-7-11-19)25(16)31-26(35)30-23-20-12-8-9-13-21(20)27(3,4)24(23)34/h5-15,23-24,34H,1-4H3,(H2,30,31,35).
What are the key properties of 1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 468.56 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3,3-dimethyl-1,2-dihydroinden-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 123327662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).