5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide

C46H55F2N9O5S — CID 169258052

About 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide

5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide (PubChem CID 169258052) has the molecular formula C46H55F2N9O5S and a molecular weight of 884.07 g/mol. Its IUPAC name is 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
• PubChem CID: 169258052
• Molecular Formula: C46H55F2N9O5S
• Molecular Weight: 884.07 g/mol
• Exact Mass: 883.40
• IUPAC Name: 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide
• SMILES: CC(CCC(=O)NC=O)N(C)C(=O)c1cc(N2CCC(CN3CCN(Sc4ccc(Nc5ncc(F)c(-c6cc(F)c7c(c6)N(C(C)C)CCO7)n5)cc4)CC3)CC2)ccc1C=O
• InChI: InChI=1S/C46H55F2N9O5S/c1-30(2)57-21-22-62-44-39(47)23-34(24-41(44)57)43-40(48)26-49-46(52-43)51-35-7-10-37(11-8-35)63-56-19-17-54(18-20-56)27-32-13-15-55(16-14-32)36-9-6-33(28-58)38(25-36)45(61)53(4)31(3)5-12-42(60)50-29-59/h6-11,23-26,28-32H,5,12-22,27H2,1-4H3,(H,49,51,52)(H,50,59,60)
• InChIKey: MHKHKPSNGBHQIN-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 143.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.07
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?

The IUPAC name of 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide (CID 169258052) is 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide.

What is the SMILES notation for 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?

The canonical SMILES for 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide is CC(CCC(=O)NC=O)N(C)C(=O)c1cc(N2CCC(CN3CCN(Sc4ccc(Nc5ncc(F)c(-c6cc(F)c7c(c6)N(C(C)C)CCO7)n5)cc4)CC3)CC2)ccc1C=O.

What is the InChIKey of 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?

The InChIKey is MHKHKPSNGBHQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55F2N9O5S/c1-30(2)57-21-22-62-44-39(47)23-34(24-41(44)57)43-40(48)26-49-46(52-43)51-35-7-10-37(11-8-35)63-56-19-17-54(18-20-56)27-32-13-15-55(16-14-32)36-9-6-33(28-58)38(25-36)45(61)53(4)31(3)5-12-42(60)50-29-59/h6-11,23-26,28-32H,5,12-22,27H2,1-4H3,(H,49,51,52)(H,50,59,60).

What are the key properties of 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide?

5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide has a molecular weight of 884.07 g/mol, XLogP of 6.64, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperazin-1-yl]methyl]piperidin-1-yl]-N-(5-formamido-5-oxopentan-2-yl)-2-formyl-N-methylbenzamide is sourced from PubChem (CID 169258052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).