2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

C25H22F3N5O9 — CID 91551153

About 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid

2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (PubChem CID 91551153) has the molecular formula C25H22F3N5O9 and a molecular weight of 593.47 g/mol. Its IUPAC name is 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
• PubChem CID: 91551153
• Molecular Formula: C25H22F3N5O9
• Molecular Weight: 593.47 g/mol
• Exact Mass: 593.14
• IUPAC Name: 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid
• SMILES: O=C(O)Cc1c(N(C(O)(O)O)C(O)(O)O)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12
• InChI: InChI=1S/C25H22F3N5O9/c26-23(27,28)15-5-3-14(4-6-15)22(36)30-16-7-1-13(2-8-16)11-18-31-21(33(24(37,38)39)25(40,41)42)17(12-19(34)35)20-29-9-10-32(18)20/h1-10,37-42H,11-12H2,(H,30,36)(H,34,35)
• InChIKey: QWGUPMNWFBMJOB-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 221.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	593.47
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

The IUPAC name of 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid (CID 91551153) is 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid.

What is the SMILES notation for 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

The canonical SMILES for 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is O=C(O)Cc1c(N(C(O)(O)O)C(O)(O)O)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc12.

What is the InChIKey of 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

The InChIKey is QWGUPMNWFBMJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O9/c26-23(27,28)15-5-3-14(4-6-15)22(36)30-16-7-1-13(2-8-16)11-18-31-21(33(24(37,38)39)25(40,41)42)17(12-19(34)35)20-29-9-10-32(18)20/h1-10,37-42H,11-12H2,(H,30,36)(H,34,35).

What are the key properties of 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid?

2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid has a molecular weight of 593.47 g/mol, XLogP of 0.20, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[bis(trihydroxymethyl)amino]-5-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]imidazo[1,2-c]pyrimidin-8-yl]acetic acid is sourced from PubChem (CID 91551153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).