(E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one

C32H45F2N11O3 — CID 171749444

About (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one

(E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one (PubChem CID 171749444) has the molecular formula C32H45F2N11O3 and a molecular weight of 669.78 g/mol. Its IUPAC name is (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one
• PubChem CID: 171749444
• Molecular Formula: C32H45F2N11O3
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.37
• IUPAC Name: (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CC4CCN(C(=O)/C=C/CN5CCCCC5)CC4)CC3)n2)c(C(F)F)n1
• InChI: InChI=1S/C32H45F2N11O3/c33-28(34)27-24(22-36-30(35)37-27)29-38-31(40-32(39-29)45-17-19-48-20-18-45)44-15-13-43(14-16-44)26(47)21-23-6-11-42(12-7-23)25(46)5-4-10-41-8-2-1-3-9-41/h4-5,22-23,28H,1-3,6-21H2,(H2,35,36,37)/b5-4+
• InChIKey: PTVXQYXTIJYJCQ-SNAWJCMRSA-N
• XLogP: 2.00
• TPSA: 150.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one?

The IUPAC name of (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one (CID 171749444) is (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one?

The canonical SMILES for (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)CC4CCN(C(=O)/C=C/CN5CCCCC5)CC4)CC3)n2)c(C(F)F)n1.

What is the InChIKey of (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one?

The InChIKey is PTVXQYXTIJYJCQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C32H45F2N11O3/c33-28(34)27-24(22-36-30(35)37-27)29-38-31(40-32(39-29)45-17-19-48-20-18-45)44-15-13-43(14-16-44)26(47)21-23-6-11-42(12-7-23)25(46)5-4-10-41-8-2-1-3-9-41/h4-5,22-23,28H,1-3,6-21H2,(H2,35,36,37)/b5-4+.

What are the key properties of (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one?

(E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one has a molecular weight of 669.78 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-4-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 171749444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).