(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

C89H98N22O9 — CID 159105808

IUPAC(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C(=O)C2(O)CC2)C1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C(N)=O)C1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C32H35N7O4.C29H32N8O3.C28H31N7O2/c33-18-23-17-22(1-6-28(23)43-27-8-12-39(19-27)31(40)32(41)9-10-32)30-34-11-7-29(36-30)35-24-2-4-25(5-3-24)37-13-15-38(16-14-37)26-20-42-21-26;30-16-21-15-20(1-6-26(21)40-25-8-10-37(17-25)29(31)38)28-32-9-7-27(34-28)33-22-2-4-23(5-3-22)35-11-13-36(14-12-35)24-18-39-19-24;29-16-21-15-20(1-6-26(21)37-25-7-9-30-17-25)28-31-10-8-27(33-28)32-22-2-4-23(5-3-22)34-11-13-35(14-12-34)24-18-36-19-24/h1-7,11,17,26-27,41H,8-10,12-16,19-21H2,(H,34,35,36);1-7,9,15,24-25H,8,10-14,17-19H2,(H2,31,38)(H,32,33,34);1-6,8,10,15,24-25,30H,7,9,11-14,17-19H2,(H,31,32,33)/t27-;2*25-/m111/s1
InChIKeyKDWFMXCEANRFNW-ZCANYPGKSA-N
MW1619.91 g/mol
LogP8.62
Rot. Bonds22

About (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile

(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 159105808) has the molecular formula C89H98N22O9 and a molecular weight of 1619.91 g/mol. Its IUPAC name is (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID159105808
Molecular FormulaC89H98N22O9
Molecular Weight1619.91 g/mol
Exact Mass1618.79
IUPAC Name(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C(=O)C2(O)CC2)C1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C(N)=O)C1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C32H35N7O4.C29H32N8O3.C28H31N7O2/c33-18-23-17-22(1-6-28(23)43-27-8-12-39(19-27)31(40)32(41)9-10-32)30-34-11-7-29(36-30)35-24-2-4-25(5-3-24)37-13-15-38(16-14-37)26-20-42-21-26;30-16-21-15-20(1-6-26(21)40-25-8-10-37(17-25)29(31)38)28-32-9-7-27(34-28)33-22-2-4-23(5-3-22)35-11-13-36(14-12-35)24-18-39-19-24;29-16-21-15-20(1-6-26(21)37-25-7-9-30-17-25)28-31-10-8-27(33-28)32-22-2-4-23(5-3-22)34-11-13-35(14-12-34)24-18-36-19-24/h1-7,11,17,26-27,41H,8-10,12-16,19-21H2,(H,34,35,36);1-7,9,15,24-25H,8,10-14,17-19H2,(H2,31,38)(H,32,33,34);1-6,8,10,15,24-25,30H,7,9,11-14,17-19H2,(H,31,32,33)/t27-;2*25-/m111/s1
InChIKeyKDWFMXCEANRFNW-ZCANYPGKSA-N
XLogP8.62
TPSA358.52 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001619.91
LogP ≤ 58.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile with MolForge

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Related Compounds

(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide
CID 159105809
2-[(3R)-1-formylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121261946
3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]pyrrolidine-1-carboxylic acid
CID 135276761
2-[(3R,4S)-3-fluoro-1-[(1S,3R)-3-hydroxycyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 157110119
2-[(3R,4S)-3-fluoro-1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262217
2-[(4S)-1-(2-hydroxyacetyl)-4-methylpyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262144
2-[(3R,4S)-3-fluoro-1-(2-methylsulfonylacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262218
2-[(4S,5S)-3,3-difluoro-1-(2-hydroxyacetyl)-5-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262327
2-[(4S,5R)-5-fluoro-3,3-dimethyl-1-(2H-pyrrole-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 158294909
2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979456
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3S)-6-oxopiperidin-3-yl]oxybenzonitrile
CID 118979206
2-[(2S,4S,5R)-5-fluoro-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
CID 121262339

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 159105808) is (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C(=O)C2(O)CC2)C1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCN(C(N)=O)C1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@@H]1CCNC1.
What is the InChIKey of (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is KDWFMXCEANRFNW-ZCANYPGKSA-N. The full InChI is InChI=1S/C32H35N7O4.C29H32N8O3.C28H31N7O2/c33-18-23-17-22(1-6-28(23)43-27-8-12-39(19-27)31(40)32(41)9-10-32)30-34-11-7-29(36-30)35-24-2-4-25(5-3-24)37-13-15-38(16-14-37)26-20-42-21-26;30-16-21-15-20(1-6-26(21)40-25-8-10-37(17-25)29(31)38)28-32-9-7-27(34-28)33-22-2-4-23(5-3-22)35-11-13-36(14-12-35)24-18-39-19-24;29-16-21-15-20(1-6-26(21)37-25-7-9-30-17-25)28-31-10-8-27(33-28)32-22-2-4-23(5-3-22)34-11-13-35(14-12-34)24-18-36-19-24/h1-7,11,17,26-27,41H,8-10,12-16,19-21H2,(H,34,35,36);1-7,9,15,24-25H,8,10-14,17-19H2,(H2,31,38)(H,32,33,34);1-6,8,10,15,24-25,30H,7,9,11-14,17-19H2,(H,31,32,33)/t27-;2*25-/m111/s1.
What are the key properties of (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
(3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 1619.91 g/mol, XLogP of 8.62, 22 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenoxy]pyrrolidine-1-carboxamide;2-[(3R)-1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile;5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 159105808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).