1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one

C27H35F3N10O4 — CID 165402137

About 1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one

1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 165402137) has the molecular formula C27H35F3N10O4 and a molecular weight of 620.64 g/mol. Its IUPAC name is 1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 165402137
• Molecular Formula: C27H35F3N10O4
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.28
• IUPAC Name: 1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCC[C@@H](COCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)C1
• InChI: InChI=1S/C27H35F3N10O4/c1-17(28)24(42)40-4-2-3-18(14-40)15-44-16-20(41)37-5-7-38(8-6-37)26-34-23(19-13-32-25(31)33-21(19)22(29)30)35-27(36-26)39-9-11-43-12-10-39/h13,18,22H,1-12,14-16H2,(H2,31,32,33)/t18-/m1/s1
• InChIKey: UYNFGXIKBUHTSI-GOSISDBHSA-N
• XLogP: 1.07
• TPSA: 156.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	1.07
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 1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one (CID 165402137) is 1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one.

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

The canonical SMILES for 1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCC[C@@H](COCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)C1.

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

The InChIKey is UYNFGXIKBUHTSI-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35F3N10O4/c1-17(28)24(42)40-4-2-3-18(14-40)15-44-16-20(41)37-5-7-38(8-6-37)26-34-23(19-13-32-25(31)33-21(19)22(29)30)35-27(36-26)39-9-11-43-12-10-39/h13,18,22H,1-12,14-16H2,(H2,31,32,33)/t18-/m1/s1.

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

1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 620.64 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethoxy]methyl]piperidin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 165402137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).