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

C24H31F2N11O3 — CID 171749419

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

N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 171749419) has the molecular formula C24H31F2N11O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide
• PubChem CID: 171749419
• Molecular Formula: C24H31F2N11O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.26
• IUPAC Name: N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide
• SMILES: C=CC(=O)N1CCC(C(=O)NCCC(=O)N2CCN(c3nc(N)nc(-c4cnc(N)nc4C(F)F)n3)CC2)CC1
• InChI: InChI=1S/C24H31F2N11O3/c1-2-16(38)35-7-4-14(5-8-35)21(40)29-6-3-17(39)36-9-11-37(12-10-36)24-33-20(32-23(28)34-24)15-13-30-22(27)31-18(15)19(25)26/h2,13-14,19H,1,3-12H2,(H,29,40)(H2,27,30,31)(H2,28,32,33,34)
• InChIKey: DRTKIZPFTABRJS-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 189.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	0.01
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-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide?

The IUPAC name of N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide (CID 171749419) is N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide.

What is the SMILES notation for N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide?

The canonical SMILES for N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)NCCC(=O)N2CCN(c3nc(N)nc(-c4cnc(N)nc4C(F)F)n3)CC2)CC1.

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

The InChIKey is DRTKIZPFTABRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N11O3/c1-2-16(38)35-7-4-14(5-8-35)21(40)29-6-3-17(39)36-9-11-37(12-10-36)24-33-20(32-23(28)34-24)15-13-30-22(27)31-18(15)19(25)26/h2,13-14,19H,1,3-12H2,(H,29,40)(H2,27,30,31)(H2,28,32,33,34).

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

N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 559.58 g/mol, XLogP of 0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-amino-6-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-oxopropyl]-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 171749419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).