N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H29F3N8O3 — CID 162570410

About N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 162570410) has the molecular formula C27H29F3N8O3 and a molecular weight of 570.58 g/mol. Its IUPAC name is N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 162570410
• Molecular Formula: C27H29F3N8O3
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.23
• IUPAC Name: N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(NC3=CN4CC(=C3OC)C4N3CCN(C(C)=O)CC3)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C27H29F3N8O3/c1-4-22(40)32-17-6-5-7-18(12-17)33-24-20(27(28,29)30)13-31-26(35-24)34-21-15-38-14-19(23(21)41-3)25(38)37-10-8-36(9-11-37)16(2)39/h4-7,12-13,15,25H,1,8-11,14H2,2-3H3,(H,32,40)(H2,31,33,34,35)
• InChIKey: RQMPKQXSTREMAG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 162570410) is N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(NC3=CN4CC(=C3OC)C4N3CCN(C(C)=O)CC3)ncc2C(F)(F)F)c1.

What is the InChIKey of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is RQMPKQXSTREMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O3/c1-4-22(40)32-17-6-5-7-18(12-17)33-24-20(27(28,29)30)13-31-26(35-24)34-21-15-38-14-19(23(21)41-3)25(38)37-10-8-36(9-11-37)16(2)39/h4-7,12-13,15,25H,1,8-11,14H2,2-3H3,(H,32,40)(H2,31,33,34,35).

What are the key properties of N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 570.58 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162570410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).