2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

C31H36FN9O5 — CID 118980030

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
InChIInChI=1S/C31H36FN9O5/c1-19(42)30(43)41-6-5-26(24(32)15-41)46-25-4-3-20(11-21(25)13-33)28-35-18-36-31(38-28)37-22-12-27(44-2)29(34-14-22)40-9-7-39(8-10-40)23-16-45-17-23/h3-4,11-12,14,18-19,23-24,26,42H,5-10,15-17H2,1-2H3,(H,35,36,37,38)/t19-,24+,26?/m0/s1
InChIKeyGFUQWWAFJKBDPB-LQVCFDJHSA-N
MW633.69 g/mol
LogP1.78
Rot. Bonds9

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980030) has the molecular formula C31H36FN9O5 and a molecular weight of 633.69 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID118980030
Molecular FormulaC31H36FN9O5
Molecular Weight633.69 g/mol
Exact Mass633.28
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCOc1cc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
InChIInChI=1S/C31H36FN9O5/c1-19(42)30(43)41-6-5-26(24(32)15-41)46-25-4-3-20(11-21(25)13-33)28-35-18-36-31(38-28)37-22-12-27(44-2)29(34-14-22)40-9-7-39(8-10-40)23-16-45-17-23/h3-4,11-12,14,18-19,23-24,26,42H,5-10,15-17H2,1-2H3,(H,35,36,37,38)/t19-,24+,26?/m0/s1
InChIKeyGFUQWWAFJKBDPB-LQVCFDJHSA-N
XLogP1.78
TPSA162.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.69
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile with MolForge

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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-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980030) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is COc1cc(Nc2ncnc(-c3ccc(OC4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is GFUQWWAFJKBDPB-LQVCFDJHSA-N. The full InChI is InChI=1S/C31H36FN9O5/c1-19(42)30(43)41-6-5-26(24(32)15-41)46-25-4-3-20(11-21(25)13-33)28-35-18-36-31(38-28)37-22-12-27(44-2)29(34-14-22)40-9-7-39(8-10-40)23-16-45-17-23/h3-4,11-12,14,18-19,23-24,26,42H,5-10,15-17H2,1-2H3,(H,35,36,37,38)/t19-,24+,26?/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 633.69 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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-[[5-methoxy-6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118980030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).