2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C33H38FN7O5 — CID 121262148

IUPAC2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCOC[C@@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C33H38FN7O5/c1-44-21-28(42)33(43)41-11-9-30(27(34)18-41)46-29-7-2-22(16-23(29)17-35)32-36-10-8-31(38-32)37-24-3-5-25(6-4-24)39-12-14-40(15-13-39)26-19-45-20-26/h2-8,10,16,26-28,30,42H,9,11-15,18-21H2,1H3,(H,36,37,38)/t27-,28-,30+/m1/s1
InChIKeyKBOQQTYOVIGLCU-QVKOCQLISA-N
MW631.71 g/mol
LogP2.60
Rot. Bonds10

About 2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262148) has the molecular formula C33H38FN7O5 and a molecular weight of 631.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262148
Molecular FormulaC33H38FN7O5
Molecular Weight631.71 g/mol
Exact Mass631.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCOC[C@@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C33H38FN7O5/c1-44-21-28(42)33(43)41-11-9-30(27(34)18-41)46-29-7-2-22(16-23(29)17-35)32-36-10-8-31(38-32)37-24-3-5-25(6-4-24)39-12-14-40(15-13-39)26-19-45-20-26/h2-8,10,16,26-28,30,42H,9,11-15,18-21H2,1H3,(H,36,37,38)/t27-,28-,30+/m1/s1
InChIKeyKBOQQTYOVIGLCU-QVKOCQLISA-N
XLogP2.60
TPSA136.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262148) is 2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is COC[C@@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is KBOQQTYOVIGLCU-QVKOCQLISA-N. The full InChI is InChI=1S/C33H38FN7O5/c1-44-21-28(42)33(43)41-11-9-30(27(34)18-41)46-29-7-2-22(16-23(29)17-35)32-36-10-8-31(38-32)37-24-3-5-25(6-4-24)39-12-14-40(15-13-39)26-19-45-20-26/h2-8,10,16,26-28,30,42H,9,11-15,18-21H2,1H3,(H,36,37,38)/t27-,28-,30+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 631.71 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-[(2R)-2-hydroxy-3-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).