N-[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]-1-prop-2-enoylpiperidine-4-carboxamide

C27H35F2N11O4 — CID 163183773

About N-[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]-1-prop-2-enoylpiperidine-4-carboxamide

N-[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]-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 163183773) has the molecular formula C27H35F2N11O4 and a molecular weight of 615.65 g/mol. Its IUPAC name is N-[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]-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[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]-1-prop-2-enoylpiperidine-4-carboxamide
• PubChem CID: 163183773
• Molecular Formula: C27H35F2N11O4
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.28
• IUPAC Name: N-[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]-1-prop-2-enoylpiperidine-4-carboxamide
• SMILES: C=CC(=O)N1CCC(C(=O)NCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1
• InChI: InChI=1S/C27H35F2N11O4/c1-2-19(41)37-5-3-17(4-6-37)24(43)31-16-20(42)38-7-9-39(10-8-38)26-34-23(18-15-32-25(30)33-21(18)22(28)29)35-27(36-26)40-11-13-44-14-12-40/h2,15,17,22H,1,3-14,16H2,(H,31,43)(H2,30,32,33)
• InChIKey: YAPSKJOBRAWBJI-UHFFFAOYSA-N
• XLogP: -0.13
• TPSA: 175.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	2
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 N-[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]-1-prop-2-enoylpiperidine-4-carboxamide?

The IUPAC name of N-[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]-1-prop-2-enoylpiperidine-4-carboxamide (CID 163183773) is N-[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]-1-prop-2-enoylpiperidine-4-carboxamide.

What is the SMILES notation for N-[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]-1-prop-2-enoylpiperidine-4-carboxamide?

The canonical SMILES for N-[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]-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)NCC(=O)N2CCN(c3nc(-c4cnc(N)nc4C(F)F)nc(N4CCOCC4)n3)CC2)CC1.

What is the InChIKey of N-[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]-1-prop-2-enoylpiperidine-4-carboxamide?

The InChIKey is YAPSKJOBRAWBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N11O4/c1-2-19(41)37-5-3-17(4-6-37)24(43)31-16-20(42)38-7-9-39(10-8-38)26-34-23(18-15-32-25(30)33-21(18)22(28)29)35-27(36-26)40-11-13-44-14-12-40/h2,15,17,22H,1,3-14,16H2,(H,31,43)(H2,30,32,33).

What are the key properties of N-[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]-1-prop-2-enoylpiperidine-4-carboxamide?

N-[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]-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 615.65 g/mol, XLogP of -0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 163183773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).