N-[2-[4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]piperidine-4-carboxamide

C24H35F2N11O2 — CID 165401931

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]ethyl]piperidine-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]ethyl]piperidine-4-carboxamide (PubChem CID 165401931) has the molecular formula C24H35F2N11O2 and a molecular weight of 547.62 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]ethyl]piperidine-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]ethyl]piperidine-4-carboxamide
• PubChem CID: 165401931
• Molecular Formula: C24H35F2N11O2
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.29
• 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]ethyl]piperidine-4-carboxamide
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(CCNC(=O)C4CCNCC4)CC3)n2)c(C(F)F)n1
• InChI: InChI=1S/C24H35F2N11O2/c25-19(26)18-17(15-30-22(27)31-18)20-32-23(34-24(33-20)37-11-13-39-14-12-37)36-9-7-35(8-10-36)6-5-29-21(38)16-1-3-28-4-2-16/h15-16,19,28H,1-14H2,(H,29,38)(H2,27,30,31)
• InChIKey: XYLHQTTYYOZDSL-UHFFFAOYSA-N
• XLogP: -0.08
• TPSA: 150.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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]ethyl]piperidine-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]ethyl]piperidine-4-carboxamide (CID 165401931) 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]ethyl]piperidine-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]ethyl]piperidine-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]ethyl]piperidine-4-carboxamide is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(CCNC(=O)C4CCNCC4)CC3)n2)c(C(F)F)n1.

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]ethyl]piperidine-4-carboxamide?

The InChIKey is XYLHQTTYYOZDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2N11O2/c25-19(26)18-17(15-30-22(27)31-18)20-32-23(34-24(33-20)37-11-13-39-14-12-37)36-9-7-35(8-10-36)6-5-29-21(38)16-1-3-28-4-2-16/h15-16,19,28H,1-14H2,(H,29,38)(H2,27,30,31).

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]ethyl]piperidine-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]ethyl]piperidine-4-carboxamide has a molecular weight of 547.62 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 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]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 165401931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).