N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine

C28H28F2N8 — CID 126629912

About N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine

N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (PubChem CID 126629912) has the molecular formula C28H28F2N8 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.

Molecular Properties

• Compound Name: N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
• PubChem CID: 126629912
• Molecular Formula: C28H28F2N8
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.24
• IUPAC Name: N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
• SMILES: Fc1cccc(Cc2cnc(N3CCN(c4nccc(Nc5ccc6c(c5)CNCC6)n4)CC3)nc2)c1F
• InChI: InChI=1S/C28H28F2N8/c29-24-3-1-2-21(26(24)30)14-19-16-33-27(34-17-19)37-10-12-38(13-11-37)28-32-9-7-25(36-28)35-23-5-4-20-6-8-31-18-22(20)15-23/h1-5,7,9,15-17,31H,6,8,10-14,18H2,(H,32,35,36)
• InChIKey: NNGVFZXJVHAZKQ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 82.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?

The IUPAC name of N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (CID 126629912) is N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.

What is the SMILES notation for N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?

The canonical SMILES for N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is Fc1cccc(Cc2cnc(N3CCN(c4nccc(Nc5ccc6c(c5)CNCC6)n4)CC3)nc2)c1F.

What is the InChIKey of N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?

The InChIKey is NNGVFZXJVHAZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8/c29-24-3-1-2-21(26(24)30)14-19-16-33-27(34-17-19)37-10-12-38(13-11-37)28-32-9-7-25(36-28)35-23-5-4-20-6-8-31-18-22(20)15-23/h1-5,7,9,15-17,31H,6,8,10-14,18H2,(H,32,35,36).

What are the key properties of N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?

N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine has a molecular weight of 514.58 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[5-[(2,3-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is sourced from PubChem (CID 126629912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).