5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine

C53H54F2N12O2 — CID 130238689

IUPAC5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine
SMILESCOc1cc(N2CCN(C)C(COc3cc(N4CCN(C)CC4)ccc3-c3cnc(N)cc3-c3ccnn3Cc3ccc(F)cc3)C2)ccc1-c1cnc(N)cc1-c1ccnn1-c1cccc(F)c1
InChIInChI=1S/C53H54F2N12O2/c1-62-19-22-64(23-20-62)38-11-14-43(47-31-59-52(56)28-44(47)48-15-17-60-66(48)32-35-7-9-36(54)10-8-35)51(27-38)69-34-41-33-65(24-21-63(41)2)39-12-13-42(50(26-39)68-3)46-30-58-53(57)29-45(46)49-16-18-61-67(49)40-6-4-5-37(55)25-40/h4-18,25-31,41H,19-24,32-34H2,1-3H3,(H2,56,59)(H2,57,58)
InChIKeyZJDGVKDRGVNVJJ-UHFFFAOYSA-N
MW929.09 g/mol
LogP7.98
Rot. Bonds13

About 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine

5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine (PubChem CID 130238689) has the molecular formula C53H54F2N12O2 and a molecular weight of 929.09 g/mol. Its IUPAC name is 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine
PubChem CID130238689
Molecular FormulaC53H54F2N12O2
Molecular Weight929.09 g/mol
Exact Mass928.45
IUPAC Name5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine
SMILESCOc1cc(N2CCN(C)C(COc3cc(N4CCN(C)CC4)ccc3-c3cnc(N)cc3-c3ccnn3Cc3ccc(F)cc3)C2)ccc1-c1cnc(N)cc1-c1ccnn1-c1cccc(F)c1
InChIInChI=1S/C53H54F2N12O2/c1-62-19-22-64(23-20-62)38-11-14-43(47-31-59-52(56)28-44(47)48-15-17-60-66(48)32-35-7-9-36(54)10-8-35)51(27-38)69-34-41-33-65(24-21-63(41)2)39-12-13-42(50(26-39)68-3)46-30-58-53(57)29-45(46)49-16-18-61-67(49)40-6-4-5-37(55)25-40/h4-18,25-31,41H,19-24,32-34H2,1-3H3,(H2,56,59)(H2,57,58)
InChIKeyZJDGVKDRGVNVJJ-UHFFFAOYSA-N
XLogP7.98
TPSA144.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.09
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine with MolForge

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Related Compounds

4-[2-(4-Fluorophenyl)pyrazol-3-yl]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine
CID 78324069
US11247990, Example 397
CID 138715575
[2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea
CID 139296719
N-(4-(4-amino-1-methyl-7-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-c] pyridin-3-yl)-3-((3-fluorobenzyl)oxy) phenyl)-1,1-difluoromethane-sulfonamide
CID 168946003
3-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}-5-[3-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 54588488
3-[(1R)-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 54588542
3-[1-[5-Fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 76155036
3-[1-[5-Fluoro-2-(triazol-2-yl)phenyl]ethoxy]-5-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 76155049
4-[2-(3-Fluorophenyl)pyrazol-3-yl]-5-(2-methoxy-4-piperazin-1-ylphenyl)pyridin-2-amine
CID 78324070
5-(2-Methoxy-4-piperazin-1-ylphenyl)-4-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]pyridin-2-amine
CID 78324072
4-[2-(3-Fluorophenyl)pyrazol-3-yl]-5-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
CID 78324372
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
CID 86567958

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine (CID 130238689) is 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine is COc1cc(N2CCN(C)C(COc3cc(N4CCN(C)CC4)ccc3-c3cnc(N)cc3-c3ccnn3Cc3ccc(F)cc3)C2)ccc1-c1cnc(N)cc1-c1ccnn1-c1cccc(F)c1.
What is the InChIKey of 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine?
The InChIKey is ZJDGVKDRGVNVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54F2N12O2/c1-62-19-22-64(23-20-62)38-11-14-43(47-31-59-52(56)28-44(47)48-15-17-60-66(48)32-35-7-9-36(54)10-8-35)51(27-38)69-34-41-33-65(24-21-63(41)2)39-12-13-42(50(26-39)68-3)46-30-58-53(57)29-45(46)49-16-18-61-67(49)40-6-4-5-37(55)25-40/h4-18,25-31,41H,19-24,32-34H2,1-3H3,(H2,56,59)(H2,57,58).
What are the key properties of 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine?
5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine has a molecular weight of 929.09 g/mol, XLogP of 7.98, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[4-[6-amino-4-[2-(3-fluorophenyl)pyrazol-3-yl]-3-pyridinyl]-3-methoxyphenyl]-1-methylpiperazin-2-yl]methoxy]-4-(4-methylpiperazin-1-yl)phenyl]-4-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 130238689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).