1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

C27H26N6O2 — CID 122658048

IUPAC1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1ncc(-c2nn(-c3ccccc3)c(NC(=O)NC3c4ccccc4C4(CC4)C3O)c2C)cn1
InChIInChI=1S/C27H26N6O2/c1-16-22(18-14-28-17(2)29-15-18)32-33(19-8-4-3-5-9-19)25(16)31-26(35)30-23-20-10-6-7-11-21(20)27(12-13-27)24(23)34/h3-11,14-15,23-24,34H,12-13H2,1-2H3,(H2,30,31,35)
InChIKeyNLCMJTOEFXMTRK-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.22
Rot. Bonds4

About 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea

1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 122658048) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID122658048
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1ncc(-c2nn(-c3ccccc3)c(NC(=O)NC3c4ccccc4C4(CC4)C3O)c2C)cn1
InChIInChI=1S/C27H26N6O2/c1-16-22(18-14-28-17(2)29-15-18)32-33(19-8-4-3-5-9-19)25(16)31-26(35)30-23-20-10-6-7-11-21(20)27(12-13-27)24(23)34/h3-11,14-15,23-24,34H,12-13H2,1-2H3,(H2,30,31,35)
InChIKeyNLCMJTOEFXMTRK-UHFFFAOYSA-N
XLogP4.22
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

1-[(2S)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 122658049
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
1-[(2S,3R)-2-hydroxy-3-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 139318983
1-[(1R,2R)-5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169169
1-(5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 122658035
N-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]carbamoyl iodide
CID 126735923
1-[(2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
CID 158448195
1-[(4R,5S)-2-(2-methoxyethyl)-5-methyl-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 135230313
1-[(3R)-3-hydroxyspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-3-(3-methoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 122657977
1-[(1R,2R)-6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 90169258
[3-(2-methoxypyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 139318982
1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea
CID 137495177

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 122658048) is 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is Cc1ncc(-c2nn(-c3ccccc3)c(NC(=O)NC3c4ccccc4C4(CC4)C3O)c2C)cn1.
What is the InChIKey of 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is NLCMJTOEFXMTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-16-22(18-14-28-17(2)29-15-18)32-33(19-8-4-3-5-9-19)25(16)31-26(35)30-23-20-10-6-7-11-21(20)27(12-13-27)24(23)34/h3-11,14-15,23-24,34H,12-13H2,1-2H3,(H2,30,31,35).
What are the key properties of 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea?
1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 466.55 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 122658048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).