[4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium)

C51H40F6N10O6Y28-12 — CID 159031576

IUPAC[4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium)
SMILESC.[CH2-]N([CH2-])c1nc([CH-]c2ccc([N-]C(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc2c1[CH-]C(=O)O.[CH2-]N([CH2-])c1nc([CH-]c2ccc([N-]C(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N([CH2-])[CH2-])c1[CH-]C(=O)O.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C25H18F3N5O3.C25H20F3N5O3.CH4.28Y/c1-32(2)23-19(14-21(34)35)22-29-11-12-33(22)20(31-23)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(26,27)28;1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-14H,1-2H2,(H2,30,34,35,36);5-14H,1-4H2,(H2,29,34,35,36);1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-4;-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2
InChIKeyCCURLYDGXIJEON-UHFFFAOYSA-L
MW3492.30 g/mol
LogP11.14
Rot. Bonds15

About [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium)

[4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium) (PubChem CID 159031576) has the molecular formula C51H40F6N10O6Y28-12 and a molecular weight of 3492.30 g/mol. Its IUPAC name is [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium).

Molecular Properties

Compound Name[4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium)
PubChem CID159031576
Molecular FormulaC51H40F6N10O6Y28-12
Molecular Weight3492.30 g/mol
Exact Mass3491.67
IUPAC Name[4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium)
SMILESC.[CH2-]N([CH2-])c1nc([CH-]c2ccc([N-]C(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc2c1[CH-]C(=O)O.[CH2-]N([CH2-])c1nc([CH-]c2ccc([N-]C(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N([CH2-])[CH2-])c1[CH-]C(=O)O.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C25H18F3N5O3.C25H20F3N5O3.CH4.28Y/c1-32(2)23-19(14-21(34)35)22-29-11-12-33(22)20(31-23)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(26,27)28;1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-14H,1-2H2,(H2,30,34,35,36);5-14H,1-4H2,(H2,29,34,35,36);1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-4;-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2
InChIKeyCCURLYDGXIJEON-UHFFFAOYSA-L
XLogP11.14
TPSA202.63 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003492.30
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium) with MolForge

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Related Compounds

US10087188, Example 30
CID 121454982
US10087188, Example 168
CID 121455523
US10087188, Example 158
CID 121455701
4-[8-Amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
CID 132247592
US10087188, Example 134
CID 121455755
US10087188, Example 170
CID 121455811
US10087188, Example 25
CID 121455658
N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]-4-[4-(trifluoromethyl)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 11262228
[5-(4-{[4-(Trifluoromethyl)-benzoyl]amino}benzyl)imidazo[1,2-c]pyrimidin-8-yl]acetic acid
CID 11539743
[7-Chloro-5-(4-{[4-(trifluoromethyl)benzoyl]amino}benzyl)imidazo[1,2-c]pyrimidin-8-yl]acetic acid
CID 11656082
N-[2-[(dimethylamino)methyl]-3-methylimidazo[1,2-a]pyridin-6-yl]-4-[4-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 23120533
Methyl [5-(4-{[4-(trifluoromethyl)benzoyl]amino}benzyl)imidazo[1,2-c]pyrimidin-8-yl]acetate
CID 57542084

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium)?
The IUPAC name of [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium) (CID 159031576) is [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium).
What is the SMILES notation for [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium)?
The canonical SMILES for [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium) is C.[CH2-]N([CH2-])c1nc([CH-]c2ccc([N-]C(=O)c3ccc(C(F)(F)F)cc3)cc2)n2ccnc2c1[CH-]C(=O)O.[CH2-]N([CH2-])c1nc([CH-]c2ccc([N-]C(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N([CH2-])[CH2-])c1[CH-]C(=O)O.[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium)?
The InChIKey is CCURLYDGXIJEON-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H18F3N5O3.C25H20F3N5O3.CH4.28Y/c1-32(2)23-19(14-21(34)35)22-29-11-12-33(22)20(31-23)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(26,27)28;1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-14H,1-2H2,(H2,30,34,35,36);5-14H,1-4H2,(H2,29,34,35,36);1H4;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-4;-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-2.
What are the key properties of [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium)?
[4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium) has a molecular weight of 3492.30 g/mol, XLogP of 11.14, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carboxymethyl)-4,6-bis(dimethanidylamino)pyrimidin-2-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;[4-[[8-(carboxymethyl)-7-(dimethanidylamino)imidazo[1,2-c]pyrimidin-5-yl]methyl]phenyl]-[4-(trifluoromethyl)benzoyl]azanide;methane;(yttrium) is sourced from PubChem (CID 159031576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).