N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide

C23H29F2N11O3 — CID 171749352

About N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide

N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 171749352) has the molecular formula C23H29F2N11O3 and a molecular weight of 545.56 g/mol. Its IUPAC name is N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-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-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide
• PubChem CID: 171749352
• Molecular Formula: C23H29F2N11O3
• Molecular Weight: 545.56 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-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(N)nc(-c4cnc(N)nc4C(F)F)n3)CC2)CC1
• InChI: InChI=1S/C23H29F2N11O3/c1-2-15(37)34-5-3-13(4-6-34)20(39)28-12-16(38)35-7-9-36(10-8-35)23-32-19(31-22(27)33-23)14-11-29-21(26)30-17(14)18(24)25/h2,11,13,18H,1,3-10,12H2,(H,28,39)(H2,26,29,30)(H2,27,31,32,33)
• InChIKey: PQDAMCSRSLFKLI-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 189.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.56
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-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-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide (CID 171749352) is N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-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-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-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-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-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(N)nc(-c4cnc(N)nc4C(F)F)n3)CC2)CC1.

What is the InChIKey of N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide?

The InChIKey is PQDAMCSRSLFKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N11O3/c1-2-15(37)34-5-3-13(4-6-34)20(39)28-12-16(38)35-7-9-36(10-8-35)23-32-19(31-22(27)33-23)14-11-29-21(26)30-17(14)18(24)25/h2,11,13,18H,1,3-10,12H2,(H,28,39)(H2,26,29,30)(H2,27,31,32,33).

What are the key properties of N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide?

N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 545.56 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-2-oxoethyl]-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 171749352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).