5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile

C96H102F2N26O6 — CID 159459102

IUPAC5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCOc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(CC(F)F)CC1.Cn1cc(Nc2ccnc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1.Cn1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1N1CCCC1
InChIInChI=1S/C29H32F2N6O3.C28H31N7O.C20H20N6O2.C19H19N7/c1-38-26-17-22(3-4-24(26)37-12-10-36(11-13-37)19-27(30)31)34-28-6-9-33-29(35-28)20-2-5-25(21(16-20)18-32)40-23-7-14-39-15-8-23;29-18-22-17-21(3-8-26(22)35-11-1-2-12-35)28-30-10-9-27(32-28)31-23-4-6-24(7-5-23)33-13-15-34(16-14-33)25-19-36-20-25;1-26-13-16(12-23-26)24-19-4-7-22-20(25-19)14-2-3-18(15(10-14)11-21)28-17-5-8-27-9-6-17;1-25-13-16(12-22-25)23-18-6-7-21-19(24-18)14-4-5-17(15(10-14)11-20)26-8-2-3-9-26/h2-6,9,16-17,23,27H,7-8,10-15,19H2,1H3,(H,33,34,35);3-10,17,25H,1-2,11-16,19-20H2,(H,30,31,32);2-4,7,10,12-13,17H,5-6,8-9H2,1H3,(H,22,24,25);4-7,10,12-13H,2-3,8-9H2,1H3,(H,21,23,24)
InChIKeyLUIYGHVDWUFHDK-UHFFFAOYSA-N
MW1754.04 g/mol
LogP14.74
Rot. Bonds24

About 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile

5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 159459102) has the molecular formula C96H102F2N26O6 and a molecular weight of 1754.04 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID159459102
Molecular FormulaC96H102F2N26O6
Molecular Weight1754.04 g/mol
Exact Mass1752.84
IUPAC Name5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCOc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(CC(F)F)CC1.Cn1cc(Nc2ccnc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1.Cn1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1N1CCCC1
InChIInChI=1S/C29H32F2N6O3.C28H31N7O.C20H20N6O2.C19H19N7/c1-38-26-17-22(3-4-24(26)37-12-10-36(11-13-37)19-27(30)31)34-28-6-9-33-29(35-28)20-2-5-25(21(16-20)18-32)40-23-7-14-39-15-8-23;29-18-22-17-21(3-8-26(22)35-11-1-2-12-35)28-30-10-9-27(32-28)31-23-4-6-24(7-5-23)33-13-15-34(16-14-33)25-19-36-20-25;1-26-13-16(12-23-26)24-19-4-7-22-20(25-19)14-2-3-18(15(10-14)11-21)28-17-5-8-27-9-6-17;1-25-13-16(12-22-25)23-18-6-7-21-19(24-18)14-4-5-17(15(10-14)11-20)26-8-2-3-9-26/h2-6,9,16-17,23,27H,7-8,10-15,19H2,1H3,(H,33,34,35);3-10,17,25H,1-2,11-16,19-20H2,(H,30,31,32);2-4,7,10,12-13,17H,5-6,8-9H2,1H3,(H,22,24,25);4-7,10,12-13H,2-3,8-9H2,1H3,(H,21,23,24)
InChIKeyLUIYGHVDWUFHDK-UHFFFAOYSA-N
XLogP14.74
TPSA356.86 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.04
LogP ≤ 514.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 159459102) is 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile is COc1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)ccc1N1CCN(CC(F)F)CC1.Cn1cc(Nc2ccnc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1.Cn1cc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1N1CCCC1.
What is the InChIKey of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is LUIYGHVDWUFHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3.C28H31N7O.C20H20N6O2.C19H19N7/c1-38-26-17-22(3-4-24(26)37-12-10-36(11-13-37)19-27(30)31)34-28-6-9-33-29(35-28)20-2-5-25(21(16-20)18-32)40-23-7-14-39-15-8-23;29-18-22-17-21(3-8-26(22)35-11-1-2-12-35)28-30-10-9-27(32-28)31-23-4-6-24(7-5-23)33-13-15-34(16-14-33)25-19-36-20-25;1-26-13-16(12-23-26)24-19-4-7-22-20(25-19)14-2-3-18(15(10-14)11-21)28-17-5-8-27-9-6-17;1-25-13-16(12-22-25)23-18-6-7-21-19(24-18)14-4-5-17(15(10-14)11-20)26-8-2-3-9-26/h2-6,9,16-17,23,27H,7-8,10-15,19H2,1H3,(H,33,34,35);3-10,17,25H,1-2,11-16,19-20H2,(H,30,31,32);2-4,7,10,12-13,17H,5-6,8-9H2,1H3,(H,22,24,25);4-7,10,12-13H,2-3,8-9H2,1H3,(H,21,23,24).
What are the key properties of 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile?
5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 1754.04 g/mol, XLogP of 14.74, 24 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-3-methoxyanilino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-[(1-methylpyrazol-4-yl)amino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 159459102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).