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

C31H36FN7O4 — CID 121262181

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(CCO)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C31H36FN7O4/c1-21(41)31(42)39-11-9-28(26(32)20-39)43-27-7-2-22(18-23(27)19-33)30-34-10-8-29(36-30)35-24-3-5-25(6-4-24)38-14-12-37(13-15-38)16-17-40/h2-8,10,18,21,26,28,40-41H,9,11-17,20H2,1H3,(H,34,35,36)/t21-,26+,28-/m0/s1
InChIKeyQRIAEIQFVMZTMA-OEQAEZTDSA-N
MW589.67 g/mol
LogP2.57
Rot. Bonds9

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

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262181) has the molecular formula C31H36FN7O4 and a molecular weight of 589.67 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262181
Molecular FormulaC31H36FN7O4
Molecular Weight589.67 g/mol
Exact Mass589.28
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(CCO)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C31H36FN7O4/c1-21(41)31(42)39-11-9-28(26(32)20-39)43-27-7-2-22(18-23(27)19-33)30-34-10-8-29(36-30)35-24-3-5-25(6-4-24)38-14-12-37(13-15-38)16-17-40/h2-8,10,18,21,26,28,40-41H,9,11-17,20H2,1H3,(H,34,35,36)/t21-,26+,28-/m0/s1
InChIKeyQRIAEIQFVMZTMA-OEQAEZTDSA-N
XLogP2.57
TPSA138.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262181) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(CCO)CC5)cc4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is QRIAEIQFVMZTMA-OEQAEZTDSA-N. The full InChI is InChI=1S/C31H36FN7O4/c1-21(41)31(42)39-11-9-28(26(32)20-39)43-27-7-2-22(18-23(27)19-33)30-34-10-8-29(36-30)35-24-3-5-25(6-4-24)38-14-12-37(13-15-38)16-17-40/h2-8,10,18,21,26,28,40-41H,9,11-17,20H2,1H3,(H,34,35,36)/t21-,26+,28-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 589.67 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).