tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate

About tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate (PubChem CID 121249382) has the molecular formula C33H40FN9O3 and a molecular weight of 629.74 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate
PubChem CID	121249382
Molecular Formula	C33H40FN9O3
Molecular Weight	629.74 g/mol
Exact Mass	629.32
IUPAC Name	tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
InChI	InChI=1S/C33H40FN9O3/c1-33(2,3)46-32(44)43-11-10-29(27(34)18-43)39-28-9-4-22(16-23(28)17-35)30-36-21-37-31(40-30)38-24-5-7-25(8-6-24)41-12-14-42(15-13-41)26-19-45-20-26/h4-9,16,21,26-27,29,39H,10-15,18-20H2,1-3H3,(H,36,37,38,40)/t27-,29+/m1/s1
InChIKey	YFLRFTCDIHTJDI-PXJZQJOASA-N
XLogP	4.43
TPSA	131.77 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	4.43
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 tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate (CID 121249382) is tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1.

What is the InChIKey of tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate?

The InChIKey is YFLRFTCDIHTJDI-PXJZQJOASA-N. The full InChI is InChI=1S/C33H40FN9O3/c1-33(2,3)46-32(44)43-11-10-29(27(34)18-43)39-28-9-4-22(16-23(28)17-35)30-36-21-37-31(40-30)38-24-5-7-25(8-6-24)41-12-14-42(15-13-41)26-19-45-20-26/h4-9,16,21,26-27,29,39H,10-15,18-20H2,1-3H3,(H,36,37,38,40)/t27-,29+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate?

tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 629.74 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 121249382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).