2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

C33H35FN8O3 — CID 121262180

IUPAC2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCC(C#N)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C33H35FN8O3/c1-22(17-35)33(43)42-11-9-30(28(34)19-42)45-29-7-2-23(16-24(29)18-36)32-37-10-8-31(39-32)38-25-3-5-26(6-4-25)40-12-14-41(15-13-40)27-20-44-21-27/h2-8,10,16,22,27-28,30H,9,11-15,19-21H2,1H3,(H,37,38,39)/t22?,28-,30+/m1/s1
InChIKeyHMSWURAYPLSZPW-GAGSKXHMSA-N
MW610.69 g/mol
LogP3.76
Rot. Bonds8

About 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262180) has the molecular formula C33H35FN8O3 and a molecular weight of 610.69 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262180
Molecular FormulaC33H35FN8O3
Molecular Weight610.69 g/mol
Exact Mass610.28
IUPAC Name2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile
SMILESCC(C#N)C(=O)N1CC[C@H](Oc2ccc(-c3nccc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C33H35FN8O3/c1-22(17-35)33(43)42-11-9-30(28(34)19-42)45-29-7-2-23(16-24(29)18-36)32-37-10-8-31(39-32)38-25-3-5-26(6-4-25)40-12-14-41(15-13-40)27-20-44-21-27/h2-8,10,16,22,27-28,30H,9,11-15,19-21H2,1H3,(H,37,38,39)/t22?,28-,30+/m1/s1
InChIKeyHMSWURAYPLSZPW-GAGSKXHMSA-N
XLogP3.76
TPSA130.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.69
LogP ≤ 53.76
H-Bond Donors ≤ 51
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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile (CID 121262180) is 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is CC(C#N)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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is HMSWURAYPLSZPW-GAGSKXHMSA-N. The full InChI is InChI=1S/C33H35FN8O3/c1-22(17-35)33(43)42-11-9-30(28(34)19-42)45-29-7-2-23(16-24(29)18-36)32-37-10-8-31(39-32)38-25-3-5-26(6-4-25)40-12-14-41(15-13-40)27-20-44-21-27/h2-8,10,16,22,27-28,30H,9,11-15,19-21H2,1H3,(H,37,38,39)/t22?,28-,30+/m1/s1.
What are the key properties of 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 610.69 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).