(7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C26H35F3N8O — CID 176916659

About (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

(7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 176916659) has the molecular formula C26H35F3N8O and a molecular weight of 532.62 g/mol. Its IUPAC name is (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

• Compound Name: (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
• PubChem CID: 176916659
• Molecular Formula: C26H35F3N8O
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.29
• IUPAC Name: (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
• SMILES: Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2C[C@@H]3CCCN3C2=O)n1
• InChI: InChI=1S/C26H35F3N8O/c1-18-15-19(35-13-11-34(2)12-14-35)6-7-22(18)32-24-31-16-21(26(27,28)29)23(33-24)30-8-4-9-36-17-20-5-3-10-37(20)25(36)38/h6-7,15-16,20H,3-5,8-14,17H2,1-2H3,(H2,30,31,32,33)/t20-/m0/s1
• InChIKey: ODXOASFCQIKCFZ-FQEVSTJZSA-N
• XLogP: 4.00
• TPSA: 79.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?

The IUPAC name of (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 176916659) is (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

What is the SMILES notation for (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?

The canonical SMILES for (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2C[C@@H]3CCCN3C2=O)n1.

What is the InChIKey of (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?

The InChIKey is ODXOASFCQIKCFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35F3N8O/c1-18-15-19(35-13-11-34(2)12-14-35)6-7-22(18)32-24-31-16-21(26(27,28)29)23(33-24)30-8-4-9-36-17-20-5-3-10-37(20)25(36)38/h6-7,15-16,20H,3-5,8-14,17H2,1-2H3,(H2,30,31,32,33)/t20-/m0/s1.

What are the key properties of (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?

(7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 532.62 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7aS)-2-[3-[[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 176916659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).