2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

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

2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980437) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name	2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID	118980437
Molecular Formula	C29H33FN8O3
Molecular Weight	560.63 g/mol
Exact Mass	560.27
IUPAC Name	2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILES	COc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCNC[C@@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChI	InChI=1S/C29H33FN8O3/c1-39-27-13-21(3-4-24(27)38-10-8-37(9-11-38)22-16-40-17-22)35-29-34-18-33-28(36-29)19-2-5-25(20(12-19)14-31)41-26-6-7-32-15-23(26)30/h2-5,12-13,18,22-23,26,32H,6-11,15-17H2,1H3,(H,33,34,35,36)/t23-,26-/m0/s1
InChIKey	CYENQINRAOXTPR-OZXSUGGESA-N
XLogP	2.76
TPSA	120.69 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980437) is 2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is COc1cc(Nc2ncnc(-c3ccc(O[C@H]4CCNC[C@@H]4F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is CYENQINRAOXTPR-OZXSUGGESA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-39-27-13-21(3-4-24(27)38-10-8-37(9-11-38)22-16-40-17-22)35-29-34-18-33-28(36-29)19-2-5-25(20(12-19)14-31)41-26-6-7-32-15-23(26)30/h2-5,12-13,18,22-23,26,32H,6-11,15-17H2,1H3,(H,33,34,35,36)/t23-,26-/m0/s1.

What are the key properties of 2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 560.63 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118980437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).