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

C30H34FN9O5 — CID 118979598

IUPAC2-[(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
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)nc3)n2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)C[C@H]1F
InChIInChI=1S/C30H34FN9O5/c31-23-14-40(29(43)24(42)15-41)6-5-26(23)45-25-3-1-19(11-20(25)12-32)28-34-18-35-30(37-28)36-21-2-4-27(33-13-21)39-9-7-38(8-10-39)22-16-44-17-22/h1-4,11,13,18,22-24,26,41-42H,5-10,14-17H2,(H,34,35,36,37)/t23-,24+,26+/m1/s1
InChIKeyXCYPLUKAXOGVDS-USZFVNFHSA-N
MW619.66 g/mol
LogP0.74
Rot. Bonds9

About 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

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 (PubChem CID 118979598) has the molecular formula C30H34FN9O5 and a molecular weight of 619.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID118979598
Molecular FormulaC30H34FN9O5
Molecular Weight619.66 g/mol
Exact Mass619.27
IUPAC Name2-[(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
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)nc3)n2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)C[C@H]1F
InChIInChI=1S/C30H34FN9O5/c31-23-14-40(29(43)24(42)15-41)6-5-26(23)45-25-3-1-19(11-20(25)12-32)28-34-18-35-30(37-28)36-21-2-4-27(33-13-21)39-9-7-38(8-10-39)22-16-44-17-22/h1-4,11,13,18,22-24,26,41-42H,5-10,14-17H2,(H,34,35,36,37)/t23-,24+,26+/m1/s1
InChIKeyXCYPLUKAXOGVDS-USZFVNFHSA-N
XLogP0.74
TPSA173.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.66
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)nc3)n2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)C[C@H]1F.
What is the InChIKey of 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?
The InChIKey is XCYPLUKAXOGVDS-USZFVNFHSA-N. The full InChI is InChI=1S/C30H34FN9O5/c31-23-14-40(29(43)24(42)15-41)6-5-26(23)45-25-3-1-19(11-20(25)12-32)28-34-18-35-30(37-28)36-21-2-4-27(33-13-21)39-9-7-38(8-10-39)22-16-44-17-22/h1-4,11,13,18,22-24,26,41-42H,5-10,14-17H2,(H,34,35,36,37)/t23-,24+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 619.66 g/mol, XLogP of 0.74, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118979598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).