1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C31H32F4N8O — CID 165404241

IUPAC1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)cc2C(F)(F)F)CC12CC2
InChIInChI=1S/C31H32F4N8O/c1-41-10-11-42(16-30(41)8-9-30)14-19-2-4-20(13-23(19)31(33,34)35)39-29(44)40-25-7-3-18(12-24(25)32)22-15-43(21-5-6-21)28-26(22)27(36)37-17-38-28/h2-4,7,12-13,15,17,21H,5-6,8-11,14,16H2,1H3,(H2,36,37,38)(H2,39,40,44)
InChIKeyIJUYORRTIXNOEG-UHFFFAOYSA-N
MW608.64 g/mol
LogP6.10
Rot. Bonds6

About 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 165404241) has the molecular formula C31H32F4N8O and a molecular weight of 608.64 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID165404241
Molecular FormulaC31H32F4N8O
Molecular Weight608.64 g/mol
Exact Mass608.26
IUPAC Name1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)cc2C(F)(F)F)CC12CC2
InChIInChI=1S/C31H32F4N8O/c1-41-10-11-42(16-30(41)8-9-30)14-19-2-4-20(13-23(19)31(33,34)35)39-29(44)40-25-7-3-18(12-24(25)32)22-15-43(21-5-6-21)28-26(22)27(36)37-17-38-28/h2-4,7,12-13,15,17,21H,5-6,8-11,14,16H2,1H3,(H2,36,37,38)(H2,39,40,44)
InChIKeyIJUYORRTIXNOEG-UHFFFAOYSA-N
XLogP6.10
TPSA104.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404311
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404268
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-cyclopropylsulfonylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404107
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404140
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]urea
CID 165404300
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea
CID 168833204
1-[4-[4-amino-1-(2-hydroxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 165404316
1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]urea
CID 171090808
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-yl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171090802
1-[5-[4-amino-7-(3-hydroxycyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]imidazo[1,2-a]pyridin-8-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 171090791
1-[4-(4-amino-7-cyclobutylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-5-yl]urea
CID 162365046
2-[3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7,1'-cyclopropane]-3-carboxamide
CID 177163544

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 165404241) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cn(C5CC5)c5ncnc(N)c45)cc3F)cc2C(F)(F)F)CC12CC2.
What is the InChIKey of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is IJUYORRTIXNOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N8O/c1-41-10-11-42(16-30(41)8-9-30)14-19-2-4-20(13-23(19)31(33,34)35)39-29(44)40-25-7-3-18(12-24(25)32)22-15-43(21-5-6-21)28-26(22)27(36)37-17-38-28/h2-4,7,12-13,15,17,21H,5-6,8-11,14,16H2,1H3,(H2,36,37,38)(H2,39,40,44).
What are the key properties of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 608.64 g/mol, XLogP of 6.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[4-[(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 165404241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).