2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

C49H50F2N10O3 — CID 167535176

IUPAC2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESC=C1CCN(c2cccc(-c3cn(CCCCCCNCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)nn3)c2)C(=O)N1
InChIInChI=1S/C49H50F2N10O3/c1-30-18-21-61(48(63)55-30)37-11-9-10-34(22-37)44-28-60(59-58-44)20-8-6-5-7-19-52-27-32-12-14-33(15-13-32)43-26-40-45(53-29-54-46(40)56-43)39-24-36(50)25-42(31(39)2)57-47(62)38-17-16-35(23-41(38)51)49(3,4)64/h9-17,22-26,28-29,52,64H,1,5-8,18-21,27H2,2-4H3,(H,55,63)(H,57,62)(H,53,54,56)
InChIKeyNHRMOISAVCZWBG-UHFFFAOYSA-N
MW865.00 g/mol
LogP9.40
Rot. Bonds16

About 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide

2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 167535176) has the molecular formula C49H50F2N10O3 and a molecular weight of 865.00 g/mol. Its IUPAC name is 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
PubChem CID167535176
Molecular FormulaC49H50F2N10O3
Molecular Weight865.00 g/mol
Exact Mass864.40
IUPAC Name2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide
SMILESC=C1CCN(c2cccc(-c3cn(CCCCCCNCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)nn3)c2)C(=O)N1
InChIInChI=1S/C49H50F2N10O3/c1-30-18-21-61(48(63)55-30)37-11-9-10-34(22-37)44-28-60(59-58-44)20-8-6-5-7-19-52-27-32-12-14-33(15-13-32)43-26-40-45(53-29-54-46(40)56-43)39-24-36(50)25-42(31(39)2)57-47(62)38-17-16-35(23-41(38)51)49(3,4)64/h9-17,22-26,28-29,52,64H,1,5-8,18-21,27H2,2-4H3,(H,55,63)(H,57,62)(H,53,54,56)
InChIKeyNHRMOISAVCZWBG-UHFFFAOYSA-N
XLogP9.40
TPSA165.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.00
LogP ≤ 59.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide with MolForge

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Related Compounds

US10793575, Example 19
CID 139529633
US10793575, Example 71
CID 139529657
Pyrrolo[2,3-d]pyrimidine derivative 19
CID 72193305
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71460802
4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide
CID 118728180
4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 122396707
4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohexane-1-carboxamide
CID 136491579
US10793575, Example 17
CID 139529659
N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 163399873
4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76853159
US10793575, Example 50
CID 139529639
US10793575, Example 8
CID 139529649

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The IUPAC name of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide (CID 167535176) is 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is C=C1CCN(c2cccc(-c3cn(CCCCCCNCc4ccc(-c5cc6c(-c7cc(F)cc(NC(=O)c8ccc(C(C)(C)O)cc8F)c7C)ncnc6[nH]5)cc4)nn3)c2)C(=O)N1.
What is the InChIKey of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is NHRMOISAVCZWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N10O3/c1-30-18-21-61(48(63)55-30)37-11-9-10-34(22-37)44-28-60(59-58-44)20-8-6-5-7-19-52-27-32-12-14-33(15-13-32)43-26-40-45(53-29-54-46(40)56-43)39-24-36(50)25-42(31(39)2)57-47(62)38-17-16-35(23-41(38)51)49(3,4)64/h9-17,22-26,28-29,52,64H,1,5-8,18-21,27H2,2-4H3,(H,55,63)(H,57,62)(H,53,54,56).
What are the key properties of 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide?
2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 865.00 g/mol, XLogP of 9.40, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[6-[4-[3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)phenyl]triazol-1-yl]hexylamino]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 167535176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).