2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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

C31H36FN9O6 — CID 118980469

IUPAC2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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](O)CO)C[C@@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
InChIInChI=1S/C31H36FN9O6/c1-45-27-11-21(13-34-29(27)40-8-6-39(7-9-40)22-16-46-17-22)37-31-36-18-35-28(38-31)19-2-3-25(20(10-19)12-33)47-26-4-5-41(14-23(26)32)30(44)24(43)15-42/h2-3,10-11,13,18,22-24,26,42-43H,4-9,14-17H2,1H3,(H,35,36,37,38)/t23-,24-,26?/m0/s1
InChIKeyKAKYKHXANDESRF-OKHNBNEASA-N
MW649.68 g/mol
LogP0.75
Rot. Bonds10

About 2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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 118980469) has the molecular formula C31H36FN9O6 and a molecular weight of 649.68 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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 CID118980469
Molecular FormulaC31H36FN9O6
Molecular Weight649.68 g/mol
Exact Mass649.28
IUPAC Name2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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](O)CO)C[C@@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1
InChIInChI=1S/C31H36FN9O6/c1-45-27-11-21(13-34-29(27)40-8-6-39(7-9-40)22-16-46-17-22)37-31-36-18-35-28(38-31)19-2-3-25(20(10-19)12-33)47-26-4-5-41(14-23(26)32)30(44)24(43)15-42/h2-3,10-11,13,18,22-24,26,42-43H,4-9,14-17H2,1H3,(H,35,36,37,38)/t23-,24-,26?/m0/s1
InChIKeyKAKYKHXANDESRF-OKHNBNEASA-N
XLogP0.75
TPSA182.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.68
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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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Related Compounds

2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979598
2-[(3S,4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979889
2-[3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 139353747
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121246819
2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile
CID 121262241
2-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979314
2-[(3S,4S)-1-(2-cyanoacetyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979100
2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxy-5-[4-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]-1,3,5-triazin-2-yl]benzonitrile
CID 121249313
2-[(3R,4S)-3-fluoro-1-(5-oxopyrrolidine-2-carbonyl)piperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 121247033
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979052
(3R)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 145052545
2-[(4S)-1-[(2R)-2,3-dihydroxypropanoyl]-3,3-difluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979254

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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 118980469) is 2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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](O)CO)C[C@@H]4F)c(C#N)c3)n2)cnc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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 KAKYKHXANDESRF-OKHNBNEASA-N. The full InChI is InChI=1S/C31H36FN9O6/c1-45-27-11-21(13-34-29(27)40-8-6-39(7-9-40)22-16-46-17-22)37-31-36-18-35-28(38-31)19-2-3-25(20(10-19)12-33)47-26-4-5-41(14-23(26)32)30(44)24(43)15-42/h2-3,10-11,13,18,22-24,26,42-43H,4-9,14-17H2,1H3,(H,35,36,37,38)/t23-,24-,26?/m0/s1.
What are the key properties of 2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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 649.68 g/mol, XLogP of 0.75, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-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 118980469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).