5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

C32H34FN9O4 — CID 121262082

IUPAC5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESC[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)c(C#N)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H34FN9O4/c1-20(43)31(44)42-7-6-29(26(33)16-42)46-28-5-2-21(12-23(28)15-35)30-36-19-37-32(39-30)38-24-3-4-27(22(13-24)14-34)41-10-8-40(9-11-41)25-17-45-18-25/h2-5,12-13,19-20,25-26,29,43H,6-11,16-18H2,1H3,(H,36,37,38,39)/t20-,26+,29?/m0/s1
InChIKeyGVDACVANNMZVPA-TZTRIWSSSA-N
MW627.68 g/mol
LogP2.24
Rot. Bonds8

About 5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile

5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 121262082) has the molecular formula C32H34FN9O4 and a molecular weight of 627.68 g/mol. Its IUPAC name is 5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
PubChem CID121262082
Molecular FormulaC32H34FN9O4
Molecular Weight627.68 g/mol
Exact Mass627.27
IUPAC Name5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile
SMILESC[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)c(C#N)c4)n3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H34FN9O4/c1-20(43)31(44)42-7-6-29(26(33)16-42)46-28-5-2-21(12-23(28)15-35)30-36-19-37-32(39-30)38-24-3-4-27(22(13-24)14-34)41-10-8-40(9-11-41)25-17-45-18-25/h2-5,12-13,19-20,25-26,29,43H,6-11,16-18H2,1H3,(H,36,37,38,39)/t20-,26+,29?/m0/s1
InChIKeyGVDACVANNMZVPA-TZTRIWSSSA-N
XLogP2.24
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile (CID 121262082) is 5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is C[C@H](O)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)c(C#N)c4)n3)cc2C#N)[C@H](F)C1.
What is the InChIKey of 5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is GVDACVANNMZVPA-TZTRIWSSSA-N. The full InChI is InChI=1S/C32H34FN9O4/c1-20(43)31(44)42-7-6-29(26(33)16-42)46-28-5-2-21(12-23(28)15-35)30-36-19-37-32(39-30)38-24-3-4-27(22(13-24)14-34)41-10-8-40(9-11-41)25-17-45-18-25/h2-5,12-13,19-20,25-26,29,43H,6-11,16-18H2,1H3,(H,36,37,38,39)/t20-,26+,29?/m0/s1.
What are the key properties of 5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile?
5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 627.68 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-cyano-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3R)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 121262082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).